XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 4-Feb-06 11:43:33 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/lytle/at5g39720/9valid/77/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE: 4-Feb-06 10:48:33 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at5g39720/9valid/77/analyzed_input/analyzed_18.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4143.82 COOR>REMARK E-NOE_restraints: 34.383 COOR>REMARK E-CDIH_restraints: 6.00276 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.859387E-02 COOR>REMARK RMS-CDIH_restraints: 0.722025 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 19 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 4-Feb-06 11:33:14 created by user: COOR>ATOM 1 HA1 GLY 1 37.543 2.167 6.394 1.00 37.92 COOR>ATOM 2 HA2 GLY 1 37.807 3.899 6.252 1.00 37.92 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.162000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -40.187000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.251000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.937000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.779000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.815000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2863(MAXA= 36000) NBOND= 2874(MAXB= 36000) NTHETA= 5136(MAXT= 36000) NGRP= 198(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3511(MAXA= 36000) NBOND= 3306(MAXB= 36000) NTHETA= 5352(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3064(MAXA= 36000) NBOND= 3008(MAXB= 36000) NTHETA= 5203(MAXT= 36000) NGRP= 265(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3712(MAXA= 36000) NBOND= 3440(MAXB= 36000) NTHETA= 5419(MAXT= 36000) NGRP= 481(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 5210(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 5426(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 5210(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 5426(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 5210(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 5426(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 5210(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 5426(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000) NTHETA= 5469(MAXT= 36000) NGRP= 531(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 3194(MAXB= 36000) NTHETA= 5296(MAXT= 36000) NGRP= 358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3626(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3352(MAXA= 36000) NBOND= 3200(MAXB= 36000) NTHETA= 5299(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4000(MAXA= 36000) NBOND= 3632(MAXB= 36000) NTHETA= 5515(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3367(MAXA= 36000) NBOND= 3210(MAXB= 36000) NTHETA= 5304(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4015(MAXA= 36000) NBOND= 3642(MAXB= 36000) NTHETA= 5520(MAXT= 36000) NGRP= 582(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3394(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 5313(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4042(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 5529(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 3268(MAXB= 36000) NTHETA= 5333(MAXT= 36000) NGRP= 395(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4102(MAXA= 36000) NBOND= 3700(MAXB= 36000) NTHETA= 5549(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 5339(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4120(MAXA= 36000) NBOND= 3712(MAXB= 36000) NTHETA= 5555(MAXT= 36000) NGRP= 617(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 5339(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4120(MAXA= 36000) NBOND= 3712(MAXB= 36000) NTHETA= 5555(MAXT= 36000) NGRP= 617(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3484(MAXA= 36000) NBOND= 3288(MAXB= 36000) NTHETA= 5343(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4132(MAXA= 36000) NBOND= 3720(MAXB= 36000) NTHETA= 5559(MAXT= 36000) NGRP= 621(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3667(MAXA= 36000) NBOND= 3410(MAXB= 36000) NTHETA= 5404(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4315(MAXA= 36000) NBOND= 3842(MAXB= 36000) NTHETA= 5620(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3964(MAXA= 36000) NBOND= 3608(MAXB= 36000) NTHETA= 5503(MAXT= 36000) NGRP= 565(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4612(MAXA= 36000) NBOND= 4040(MAXB= 36000) NTHETA= 5719(MAXT= 36000) NGRP= 781(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4183(MAXA= 36000) NBOND= 3754(MAXB= 36000) NTHETA= 5576(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4831(MAXA= 36000) NBOND= 4186(MAXB= 36000) NTHETA= 5792(MAXT= 36000) NGRP= 854(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4270(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 5605(MAXT= 36000) NGRP= 667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4918(MAXA= 36000) NBOND= 4244(MAXB= 36000) NTHETA= 5821(MAXT= 36000) NGRP= 883(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4270(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 5605(MAXT= 36000) NGRP= 667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4918(MAXA= 36000) NBOND= 4244(MAXB= 36000) NTHETA= 5821(MAXT= 36000) NGRP= 883(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4270(MAXA= 36000) NBOND= 3812(MAXB= 36000) NTHETA= 5605(MAXT= 36000) NGRP= 667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4918(MAXA= 36000) NBOND= 4244(MAXB= 36000) NTHETA= 5821(MAXT= 36000) NGRP= 883(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4450(MAXA= 36000) NBOND= 3932(MAXB= 36000) NTHETA= 5665(MAXT= 36000) NGRP= 727(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5098(MAXA= 36000) NBOND= 4364(MAXB= 36000) NTHETA= 5881(MAXT= 36000) NGRP= 943(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5290(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 5945(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4768(MAXA= 36000) NBOND= 4144(MAXB= 36000) NTHETA= 5771(MAXT= 36000) NGRP= 833(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5416(MAXA= 36000) NBOND= 4576(MAXB= 36000) NTHETA= 5987(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 4272(MAXB= 36000) NTHETA= 5835(MAXT= 36000) NGRP= 897(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4704(MAXB= 36000) NTHETA= 6051(MAXT= 36000) NGRP= 1113(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5011(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 5852(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 6068(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5101(MAXA= 36000) NBOND= 4366(MAXB= 36000) NTHETA= 5882(MAXT= 36000) NGRP= 944(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5749(MAXA= 36000) NBOND= 4798(MAXB= 36000) NTHETA= 6098(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5200(MAXA= 36000) NBOND= 4432(MAXB= 36000) NTHETA= 5915(MAXT= 36000) NGRP= 977(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5848(MAXA= 36000) NBOND= 4864(MAXB= 36000) NTHETA= 6131(MAXT= 36000) NGRP= 1193(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5203(MAXA= 36000) NBOND= 4434(MAXB= 36000) NTHETA= 5916(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5851(MAXA= 36000) NBOND= 4866(MAXB= 36000) NTHETA= 6132(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5407(MAXA= 36000) NBOND= 4570(MAXB= 36000) NTHETA= 5984(MAXT= 36000) NGRP= 1046(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6055(MAXA= 36000) NBOND= 5002(MAXB= 36000) NTHETA= 6200(MAXT= 36000) NGRP= 1262(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5569(MAXA= 36000) NBOND= 4678(MAXB= 36000) NTHETA= 6038(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6217(MAXA= 36000) NBOND= 5110(MAXB= 36000) NTHETA= 6254(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4826(MAXB= 36000) NTHETA= 6112(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6439(MAXA= 36000) NBOND= 5258(MAXB= 36000) NTHETA= 6328(MAXT= 36000) NGRP= 1390(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5959(MAXA= 36000) NBOND= 4938(MAXB= 36000) NTHETA= 6168(MAXT= 36000) NGRP= 1230(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6607(MAXA= 36000) NBOND= 5370(MAXB= 36000) NTHETA= 6384(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6136(MAXA= 36000) NBOND= 5056(MAXB= 36000) NTHETA= 6227(MAXT= 36000) NGRP= 1289(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6784(MAXA= 36000) NBOND= 5488(MAXB= 36000) NTHETA= 6443(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6145(MAXA= 36000) NBOND= 5062(MAXB= 36000) NTHETA= 6230(MAXT= 36000) NGRP= 1292(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6793(MAXA= 36000) NBOND= 5494(MAXB= 36000) NTHETA= 6446(MAXT= 36000) NGRP= 1508(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6265(MAXA= 36000) NBOND= 5142(MAXB= 36000) NTHETA= 6270(MAXT= 36000) NGRP= 1332(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6913(MAXA= 36000) NBOND= 5574(MAXB= 36000) NTHETA= 6486(MAXT= 36000) NGRP= 1548(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6472(MAXA= 36000) NBOND= 5280(MAXB= 36000) NTHETA= 6339(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7120(MAXA= 36000) NBOND= 5712(MAXB= 36000) NTHETA= 6555(MAXT= 36000) NGRP= 1617(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6577(MAXA= 36000) NBOND= 5350(MAXB= 36000) NTHETA= 6374(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6712(MAXA= 36000) NBOND= 5440(MAXB= 36000) NTHETA= 6419(MAXT= 36000) NGRP= 1481(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7360(MAXA= 36000) NBOND= 5872(MAXB= 36000) NTHETA= 6635(MAXT= 36000) NGRP= 1697(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6910(MAXA= 36000) NBOND= 5572(MAXB= 36000) NTHETA= 6485(MAXT= 36000) NGRP= 1547(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7558(MAXA= 36000) NBOND= 6004(MAXB= 36000) NTHETA= 6701(MAXT= 36000) NGRP= 1763(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6985(MAXA= 36000) NBOND= 5622(MAXB= 36000) NTHETA= 6510(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7633(MAXA= 36000) NBOND= 6054(MAXB= 36000) NTHETA= 6726(MAXT= 36000) NGRP= 1788(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6985(MAXA= 36000) NBOND= 5622(MAXB= 36000) NTHETA= 6510(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7633(MAXA= 36000) NBOND= 6054(MAXB= 36000) NTHETA= 6726(MAXT= 36000) NGRP= 1788(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6985(MAXA= 36000) NBOND= 5622(MAXB= 36000) NTHETA= 6510(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7633(MAXA= 36000) NBOND= 6054(MAXB= 36000) NTHETA= 6726(MAXT= 36000) NGRP= 1788(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6985(MAXA= 36000) NBOND= 5622(MAXB= 36000) NTHETA= 6510(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7633(MAXA= 36000) NBOND= 6054(MAXB= 36000) NTHETA= 6726(MAXT= 36000) NGRP= 1788(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7162(MAXA= 36000) NBOND= 5740(MAXB= 36000) NTHETA= 6569(MAXT= 36000) NGRP= 1631(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7810(MAXA= 36000) NBOND= 6172(MAXB= 36000) NTHETA= 6785(MAXT= 36000) NGRP= 1847(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7189(MAXA= 36000) NBOND= 5758(MAXB= 36000) NTHETA= 6578(MAXT= 36000) NGRP= 1640(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7837(MAXA= 36000) NBOND= 6190(MAXB= 36000) NTHETA= 6794(MAXT= 36000) NGRP= 1856(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7348(MAXA= 36000) NBOND= 5864(MAXB= 36000) NTHETA= 6631(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7348(MAXA= 36000) NBOND= 5864(MAXB= 36000) NTHETA= 6631(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7348(MAXA= 36000) NBOND= 5864(MAXB= 36000) NTHETA= 6631(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7348(MAXA= 36000) NBOND= 5864(MAXB= 36000) NTHETA= 6631(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7459(MAXA= 36000) NBOND= 5938(MAXB= 36000) NTHETA= 6668(MAXT= 36000) NGRP= 1730(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8107(MAXA= 36000) NBOND= 6370(MAXB= 36000) NTHETA= 6884(MAXT= 36000) NGRP= 1946(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7711(MAXA= 36000) NBOND= 6106(MAXB= 36000) NTHETA= 6752(MAXT= 36000) NGRP= 1814(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8359(MAXA= 36000) NBOND= 6538(MAXB= 36000) NTHETA= 6968(MAXT= 36000) NGRP= 2030(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7771(MAXA= 36000) NBOND= 6146(MAXB= 36000) NTHETA= 6772(MAXT= 36000) NGRP= 1834(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8419(MAXA= 36000) NBOND= 6578(MAXB= 36000) NTHETA= 6988(MAXT= 36000) NGRP= 2050(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7933(MAXA= 36000) NBOND= 6254(MAXB= 36000) NTHETA= 6826(MAXT= 36000) NGRP= 1888(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8581(MAXA= 36000) NBOND= 6686(MAXB= 36000) NTHETA= 7042(MAXT= 36000) NGRP= 2104(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7966(MAXA= 36000) NBOND= 6276(MAXB= 36000) NTHETA= 6837(MAXT= 36000) NGRP= 1899(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8614(MAXA= 36000) NBOND= 6708(MAXB= 36000) NTHETA= 7053(MAXT= 36000) NGRP= 2115(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7966(MAXA= 36000) NBOND= 6276(MAXB= 36000) NTHETA= 6837(MAXT= 36000) NGRP= 1899(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8614(MAXA= 36000) NBOND= 6708(MAXB= 36000) NTHETA= 7053(MAXT= 36000) NGRP= 2115(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7966(MAXA= 36000) NBOND= 6276(MAXB= 36000) NTHETA= 6837(MAXT= 36000) NGRP= 1899(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8614(MAXA= 36000) NBOND= 6708(MAXB= 36000) NTHETA= 7053(MAXT= 36000) NGRP= 2115(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7966(MAXA= 36000) NBOND= 6276(MAXB= 36000) NTHETA= 6837(MAXT= 36000) NGRP= 1899(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8614(MAXA= 36000) NBOND= 6708(MAXB= 36000) NTHETA= 7053(MAXT= 36000) NGRP= 2115(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8170(MAXA= 36000) NBOND= 6412(MAXB= 36000) NTHETA= 6905(MAXT= 36000) NGRP= 1967(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8818(MAXA= 36000) NBOND= 6844(MAXB= 36000) NTHETA= 7121(MAXT= 36000) NGRP= 2183(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8395(MAXA= 36000) NBOND= 6562(MAXB= 36000) NTHETA= 6980(MAXT= 36000) NGRP= 2042(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9043(MAXA= 36000) NBOND= 6994(MAXB= 36000) NTHETA= 7196(MAXT= 36000) NGRP= 2258(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8590(MAXA= 36000) NBOND= 6692(MAXB= 36000) NTHETA= 7045(MAXT= 36000) NGRP= 2107(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9238(MAXA= 36000) NBOND= 7124(MAXB= 36000) NTHETA= 7261(MAXT= 36000) NGRP= 2323(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8611(MAXA= 36000) NBOND= 6706(MAXB= 36000) NTHETA= 7052(MAXT= 36000) NGRP= 2114(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9259(MAXA= 36000) NBOND= 7138(MAXB= 36000) NTHETA= 7268(MAXT= 36000) NGRP= 2330(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8611(MAXA= 36000) NBOND= 6706(MAXB= 36000) NTHETA= 7052(MAXT= 36000) NGRP= 2114(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9259(MAXA= 36000) NBOND= 7138(MAXB= 36000) NTHETA= 7268(MAXT= 36000) NGRP= 2330(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8611(MAXA= 36000) NBOND= 6706(MAXB= 36000) NTHETA= 7052(MAXT= 36000) NGRP= 2114(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9259(MAXA= 36000) NBOND= 7138(MAXB= 36000) NTHETA= 7268(MAXT= 36000) NGRP= 2330(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8764(MAXA= 36000) NBOND= 6808(MAXB= 36000) NTHETA= 7103(MAXT= 36000) NGRP= 2165(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9412(MAXA= 36000) NBOND= 7240(MAXB= 36000) NTHETA= 7319(MAXT= 36000) NGRP= 2381(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9001(MAXA= 36000) NBOND= 6966(MAXB= 36000) NTHETA= 7182(MAXT= 36000) NGRP= 2244(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9649(MAXA= 36000) NBOND= 7398(MAXB= 36000) NTHETA= 7398(MAXT= 36000) NGRP= 2460(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9145(MAXA= 36000) NBOND= 7062(MAXB= 36000) NTHETA= 7230(MAXT= 36000) NGRP= 2292(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9793(MAXA= 36000) NBOND= 7494(MAXB= 36000) NTHETA= 7446(MAXT= 36000) NGRP= 2508(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9802(MAXA= 36000) NBOND= 7500(MAXB= 36000) NTHETA= 7449(MAXT= 36000) NGRP= 2511(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9166(MAXA= 36000) NBOND= 7076(MAXB= 36000) NTHETA= 7237(MAXT= 36000) NGRP= 2299(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9814(MAXA= 36000) NBOND= 7508(MAXB= 36000) NTHETA= 7453(MAXT= 36000) NGRP= 2515(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9235(MAXA= 36000) NBOND= 7122(MAXB= 36000) NTHETA= 7260(MAXT= 36000) NGRP= 2322(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9883(MAXA= 36000) NBOND= 7554(MAXB= 36000) NTHETA= 7476(MAXT= 36000) NGRP= 2538(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9238(MAXA= 36000) NBOND= 7124(MAXB= 36000) NTHETA= 7261(MAXT= 36000) NGRP= 2323(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9886(MAXA= 36000) NBOND= 7556(MAXB= 36000) NTHETA= 7477(MAXT= 36000) NGRP= 2539(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9238(MAXA= 36000) NBOND= 7124(MAXB= 36000) NTHETA= 7261(MAXT= 36000) NGRP= 2323(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9886(MAXA= 36000) NBOND= 7556(MAXB= 36000) NTHETA= 7477(MAXT= 36000) NGRP= 2539(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9238(MAXA= 36000) NBOND= 7124(MAXB= 36000) NTHETA= 7261(MAXT= 36000) NGRP= 2323(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9886(MAXA= 36000) NBOND= 7556(MAXB= 36000) NTHETA= 7477(MAXT= 36000) NGRP= 2539(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9238(MAXA= 36000) NBOND= 7124(MAXB= 36000) NTHETA= 7261(MAXT= 36000) NGRP= 2323(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9886(MAXA= 36000) NBOND= 7556(MAXB= 36000) NTHETA= 7477(MAXT= 36000) NGRP= 2539(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9259(MAXA= 36000) NBOND= 7138(MAXB= 36000) NTHETA= 7268(MAXT= 36000) NGRP= 2330(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9907(MAXA= 36000) NBOND= 7570(MAXB= 36000) NTHETA= 7484(MAXT= 36000) NGRP= 2546(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9331(MAXA= 36000) NBOND= 7186(MAXB= 36000) NTHETA= 7292(MAXT= 36000) NGRP= 2354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9979(MAXA= 36000) NBOND= 7618(MAXB= 36000) NTHETA= 7508(MAXT= 36000) NGRP= 2570(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9982(MAXA= 36000) NBOND= 7620(MAXB= 36000) NTHETA= 7509(MAXT= 36000) NGRP= 2571(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9982(MAXA= 36000) NBOND= 7620(MAXB= 36000) NTHETA= 7509(MAXT= 36000) NGRP= 2571(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9982(MAXA= 36000) NBOND= 7620(MAXB= 36000) NTHETA= 7509(MAXT= 36000) NGRP= 2571(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9982(MAXA= 36000) NBOND= 7620(MAXB= 36000) NTHETA= 7509(MAXT= 36000) NGRP= 2571(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9982(MAXA= 36000) NBOND= 7620(MAXB= 36000) NTHETA= 7509(MAXT= 36000) NGRP= 2571(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9982(MAXA= 36000) NBOND= 7620(MAXB= 36000) NTHETA= 7509(MAXT= 36000) NGRP= 2571(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9982(MAXA= 36000) NBOND= 7620(MAXB= 36000) NTHETA= 7509(MAXT= 36000) NGRP= 2571(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9982(MAXA= 36000) NBOND= 7620(MAXB= 36000) NTHETA= 7509(MAXT= 36000) NGRP= 2571(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) VECTOR: minimum of selected elements = 2795.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 9334(MAXA= 36000) NBOND= 7188(MAXB= 36000) NTHETA= 7293(MAXT= 36000) NGRP= 2355(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2794 atoms have been selected out of 9334 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/lytle/at5g39720/9valid/77/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HD# ) (resid 63 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HA ) (resid 17 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD2# ) (resid 18 and name HN ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HA ) (resid 20 and name HB ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 19 and name HA ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 32 and name HB ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HB ) (resid 33 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 32 and name HG12 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 34 and name HN ) (resid 34 and name HB ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 39 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 39 and name HA ) (resid 40 and name HD1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 104 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.320 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 45 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 44 and name HA ) (resid 45 and name HB# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 104 and name HA ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 48 and name HD1 ) (resid 102 and name HG2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB1 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HB ) (resid 26 and name HB1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG1# ) (resid 27 and name HA ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HN ) (resid 27 and name HA ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HA ) (resid 65 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HD# ) (resid 65 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 71 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 79 and name HA ) (resid 79 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB1 ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 75 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 81 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HN ) (resid 133 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 87 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 87 and name HA ) (resid 87 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HA ) (resid 99 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HB ) (resid 101 and name HN ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 99 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HD1# ) 0.000 0.000 3.120 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 102 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 4.440 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HA ) (resid 110 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB1 ) 0.000 0.000 3.600 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HB1 ) (resid 112 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 114 and name HA ) (resid 115 and name HN ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 99 and name HA ) (resid 114 and name HA ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 114 and name HB2 ) (resid 115 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HA ) (resid 114 and name HB2 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HA ) (resid 114 and name HB1 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 114 and name HB1 ) (resid 115 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 64 and name HA ) (resid 117 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG2 ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 117 and name HE# ) (resid 121 and name HE1 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 132 and name HA ) (resid 134 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HA ) (resid 137 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HA ) (resid 137 and name HG1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 138 and name HB2 ) (resid 139 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HA ) (resid 138 and name HB2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 138 and name HB1 ) (resid 139 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HA ) (resid 138 and name HB1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 138 and name HN ) (resid 138 and name HG ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HA ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 152 and name HN ) (resid 152 and name HG2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 146 and name HN ) (resid 146 and name HB ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HA ) (resid 150 and name HB ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 147 and name HA ) (resid 147 and name HD# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 144 and name HG2# ) (resid 148 and name HA ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 150 and name HN ) (resid 150 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 150 and name HB ) (resid 151 and name HN ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 151 and name HN ) (resid 151 and name HG1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 151 and name HN ) (resid 151 and name HG2 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 172 and name HA ) (resid 173 and name HN ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HB ) (resid 23 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HN ) (resid 22 and name HG1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB1 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 138 and name HA ) (resid 138 and name HD1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 3.980 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 32 and name HD1# ) 0.000 0.000 2.990 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 34 and name HN ) (resid 34 and name HG2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 34 and name HA ) (resid 34 and name HG1# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 34 and name HG1# ) (resid 35 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 39 and name HG2# ) (resid 42 and name HD1# ) 0.000 0.000 2.720 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 42 and name HG11 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 47 and name HB1 ) (resid 71 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HA ) (resid 47 and name HD2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HE# ) 0.000 0.000 4.620 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 28 and name HA ) (resid 29 and name HD2 ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HD2 ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HG ) (resid 50 and name HB2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HA ) (resid 29 and name HD1 ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 62 and name HA ) (resid 95 and name HE# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 63 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 63 and name HB ) (resid 64 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 2.970 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 52 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG12 ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG2# ) (resid 117 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB1 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 64 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 71 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 80 and name HN ) (resid 80 and name HG2# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 87 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 90 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 90 and name HN ) (resid 90 and name HG2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HG2 ) (resid 98 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 48 and name HD2 ) (resid 102 and name HG2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 102 and name HD1# ) 0.000 0.000 2.860 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 102 and name HB ) (resid 103 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HA ) (resid 102 and name HG2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 103 and name HA ) 0.000 0.000 4.250 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG1 ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 3.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 115 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 118 and name HA ) (resid 119 and name HB ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 96 and name HB2 ) (resid 119 and name HD1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HB ) (resid 26 and name HB2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB2 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HN ) (resid 144 and name HG2# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 141 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG11 ) (resid 43 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HA ) (resid 47 and name HD1# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 66 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 66 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HD1# ) (resid 116 and name HE# ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 87 and name HN ) (resid 87 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 59 and name HA ) (resid 59 and name HD2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HH2 ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HH2 ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HD# ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HG ) (resid 50 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 27 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 34 and name HG2# ) (resid 35 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 84 and name HA ) (resid 87 and name HG ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 103 and name HN ) 0.000 0.000 3.620 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 102 and name HD1# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 113 and name HN ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB2 ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 74 and name HA ) 0.000 0.000 4.090 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 74 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 132 and name HA ) (resid 135 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 140 and name HA ) (resid 143 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 141 and name HA ) (resid 144 and name HD1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 150 and name HN ) (resid 150 and name HG12 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 47 and name HG ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HA ) (resid 98 and name HG2# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 99 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HG1 ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HG2 ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HG1 ) (resid 42 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HG2 ) (resid 42 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HA ) (resid 98 and name HG1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HN ) (resid 98 and name HG1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG1# ) (resid 99 and name HN ) 0.000 0.000 3.740 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG2 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 59 and name HN ) (resid 59 and name HG ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HA ) (resid 90 and name HB ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 62 and name HB1 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HN ) (resid 133 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 99 and name HN ) (resid 99 and name HB ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 99 and name HB ) (resid 100 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HN ) (resid 137 and name HG2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB1 ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB1 ) (resid 115 and name HB ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB2 ) (resid 115 and name HB ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 132 and name HB2 ) (resid 133 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 31 and name HA ) (resid 34 and name HB ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HN ) (resid 135 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HB1 ) (resid 136 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HB2 ) (resid 136 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 31 and name HA ) (resid 35 and name HN ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 134 and name HA ) (resid 134 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG2# ) (resid 64 and name HN ) 0.000 0.000 4.770 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 63 and name HD1# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG11 ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG12 ) (resid 117 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HN ) (resid 104 and name HG1 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HN ) (resid 104 and name HG2 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HA ) (resid 137 and name HD2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HA ) (resid 137 and name HD1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HB ) (resid 76 and name HN ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 75 and name HB ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 75 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 112 and name HA ) (resid 113 and name HG2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 20 and name HG1# ) (resid 114 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 113 and name HN ) (resid 113 and name HG1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 112 and name HA ) (resid 113 and name HG1# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 115 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 4.900 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 76 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 41 and name HA ) (resid 42 and name HA ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 42 and name HG12 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG12 ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 52 and name HB1 ) (resid 63 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 34 and name HA ) (resid 34 and name HG2# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 117 and name HE# ) (resid 119 and name HA ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HA ) (resid 119 and name HG2# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 150 and name HA ) (resid 150 and name HG2# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HA ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HD# ) (resid 150 and name HG2# ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 150 and name HN ) (resid 150 and name HG2# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HN ) 0.000 0.000 4.000 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 87 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD1# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 47 and name HG ) (resid 50 and name HE# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 115 and name HG2# ) (resid 116 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 79 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 168 and name HB ) (resid 169 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HD1 ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HA ) (resid 33 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HB1 ) (resid 30 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HB2 ) (resid 30 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HB ) (resid 110 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HA ) (resid 17 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HN ) (resid 17 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD1# ) (resid 18 and name HN ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HA ) (resid 31 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG1# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 81 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HB ) (resid 145 and name HN ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 141 and name HA ) (resid 144 and name HB ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 138 and name HN ) (resid 138 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 138 and name HD1# ) (resid 139 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 138 and name HA ) (resid 138 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 138 and name HD2# ) (resid 139 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG1# ) (resid 115 and name HB ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 115 and name HB ) (resid 116 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 115 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 38 and name HG2 ) (resid 39 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 74 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 102 and name HG2# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 47 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG2# ) (resid 113 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG2 ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HN ) (resid 42 and name HD1# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HB1 ) (resid 42 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 42 and name HD1# ) (resid 76 and name HA ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 3.440 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 112 and name HB# ) (resid 113 and name HA ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HA ) (resid 112 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.480 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 121 and name HA ) (resid 122 and name HB# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 146 and name HN ) (resid 146 and name HG2# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 146 and name HB ) (resid 147 and name HN ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 146 and name HA ) (resid 146 and name HG2# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HA ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 3.230 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HA ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 165 and name HA ) (resid 165 and name HG2# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 115 and name HG2# ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 114 and name HA ) (resid 114 and name HD2 ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 114 and name HA ) (resid 114 and name HD1 ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HG2 ) (resid 112 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 64 and name HA ) (resid 117 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG1 ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 117 and name HG1 ) (resid 118 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG1 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG1 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB2 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG12 ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG2# ) (resid 112 and name HA ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HN ) (resid 102 and name HG12 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HA ) (resid 72 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 105 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 105 and name HB1 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 89 and name HB# ) (resid 90 and name HA ) 0.000 0.000 4.600 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 89 and name HN ) (resid 89 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 87 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 88 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 46 and name HB ) (resid 103 and name HB ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 46 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HA ) (resid 61 and name HA ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 134 and name HA ) (resid 134 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 71 and name HB ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HN ) (resid 71 and name HB ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HB2 ) (resid 71 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 52 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 74 and name HN ) (resid 74 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 31 and name HA ) (resid 31 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 31 and name HA ) (resid 31 and name HG2# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 38 and name HG1 ) (resid 39 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 118 and name HB1 ) (resid 119 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 106 and name HN ) (resid 106 and name HB1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 110 and name HN ) (resid 110 and name HG1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HG1 ) (resid 111 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HN ) (resid 110 and name HG2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 51 and name HG1 ) (resid 52 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HG2 ) (resid 52 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HA ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HA ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 75 and name HA ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG1# ) (resid 45 and name HB# ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HB2 ) (resid 42 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 32 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 32 and name HB ) (resid 32 and name HD1# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 32 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 32 and name HD1# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 26 and name HD# ) (resid 32 and name HD1# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD22 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD21 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG11 ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB2 ) 0.000 0.000 3.600 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HG1 ) (resid 98 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 74 and name HN ) (resid 74 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 126 and name HN ) (resid 126 and name HG2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 64 and name HA ) (resid 65 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 64 and name HA ) (resid 64 and name HG1# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 64 and name HB ) (resid 65 and name HD1 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 64 and name HB ) (resid 65 and name HD2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HB ) (resid 144 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 80 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 81 and name HA ) (resid 84 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 81 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 81 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 104 and name HB1 ) (resid 104 and name HE ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB2 ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 54 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 101 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 115 and name HA ) (resid 115 and name HG1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 115 and name HG2# ) (resid 115 and name HG1 ) 0.000 0.000 4.010 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 87 and name HN ) (resid 87 and name HD2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 165 and name HA ) (resid 165 and name HD1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 165 and name HB ) (resid 165 and name HD1# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HD2 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 65 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 62 and name HB2 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 62 and name HB1 ) (resid 95 and name HE# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 144 and name HA ) (resid 144 and name HG11 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG11 ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HB1 ) (resid 148 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 141 and name HA ) (resid 144 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HN ) (resid 63 and name HG11 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 109 and name HN ) (resid 109 and name HB1 ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 109 and name HN ) (resid 109 and name HB2 ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 109 and name HB2 ) (resid 110 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 109 and name HB1 ) (resid 110 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 150 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 150 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 52 and name HB2 ) (resid 63 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 150 and name HN ) (resid 150 and name HG11 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 149 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HD# ) (resid 150 and name HB ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HE# ) (resid 150 and name HD1# ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 32 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HD1# ) (resid 33 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HG2 ) (resid 53 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HG1 ) (resid 53 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 144 and name HA ) (resid 144 and name HG12 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 88 and name HA ) (resid 116 and name HE# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HA ) 0.000 0.000 4.060 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HA ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD2# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 90 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 90 and name HB ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 85 and name HA ) (resid 85 and name HG2 ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 85 and name HA ) (resid 85 and name HG1 ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HE# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 117 and name HE# ) (resid 119 and name HG2# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 87 and name HG ) (resid 88 and name HN ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 19 and name HD22 ) (resid 77 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 117 and name HE# ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 99 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 117 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HA ) (resid 117 and name HE# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 65 and name HD2 ) (resid 117 and name HE# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 117 and name HE# ) (resid 121 and name HE2 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 65 and name HD1 ) (resid 117 and name HE# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HE# ) 0.000 0.000 3.070 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HE# ) 0.000 0.000 3.070 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 123 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 126 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 118 and name HD1 ) (resid 126 and name HE# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 122 and name HN ) (resid 126 and name HE# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 121 and name HN ) (resid 126 and name HE# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 19 and name HD21 ) (resid 111 and name HE# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 111 and name HE# ) (resid 112 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HD22 ) (resid 111 and name HE# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HE# ) 0.000 0.000 3.260 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 118 and name HE1 ) (resid 126 and name HE# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 122 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 121 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 48 and name HA ) (resid 70 and name HB2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 48 and name HA ) (resid 70 and name HB1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 48 and name HA ) (resid 70 and name HA ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB2 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 52 and name HA ) (resid 63 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG11 ) (resid 117 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HB1 ) (resid 111 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HN ) (resid 110 and name HB1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HB2 ) (resid 111 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 64 and name HA ) (resid 65 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HB ) (resid 42 and name HD1# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 80 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD2 ) (resid 130 and name HD1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 39 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 2.850 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 80 and name HG2# ) (resid 83 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 167 and name HB1 ) (resid 168 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 167 and name HB2 ) (resid 168 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG1# ) (resid 45 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HB ) (resid 102 and name HD1# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.790 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.790 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 28 and name HN ) (resid 29 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HN ) (resid 29 and name HD2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HD1# ) (resid 120 and name HN ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 96 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 96 and name HB1 ) (resid 119 and name HD1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 75 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HN ) (resid 83 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HN ) (resid 83 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 77 and name HG1 ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 77 and name HG2 ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG2 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 20 and name HA ) (resid 20 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 98 and name HB ) (resid 99 and name HN ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HN ) (resid 17 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HG2 ) (resid 111 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HA ) (resid 32 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HN ) (resid 110 and name HA ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HB ) (resid 104 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HG1 ) (resid 112 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HB2 ) (resid 112 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 52 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.060 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HN ) (resid 110 and name HB2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 109 and name HA ) (resid 110 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HN ) (resid 98 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 172 and name HN ) (resid 173 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 171 and name HA ) (resid 172 and name HN ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 171 and name HB2 ) (resid 172 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 171 and name HB1 ) (resid 172 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 115 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 115 and name HG1 ) (resid 116 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 116 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 80 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HB2 ) (resid 134 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 134 and name HN ) (resid 135 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 80 and name HB ) (resid 82 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 80 and name HG2# ) (resid 82 and name HN ) 0.000 0.000 4.780 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HN ) (resid 84 and name HG ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 80 and name HN ) (resid 84 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HN ) (resid 19 and name HD21 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 158 and name HN ) (resid 158 and name HG1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 158 and name HN ) (resid 158 and name HG2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 154 and name HN ) (resid 155 and name HN ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HN ) (resid 111 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HA ) (resid 111 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HB2 ) (resid 148 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HG2# ) (resid 148 and name HN ) 0.000 0.000 4.350 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 146 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 145 and name HA ) (resid 148 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 148 and name HN ) (resid 149 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG2# ) (resid 99 and name HN ) 0.000 0.000 3.740 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 3.750 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 155 and name HN ) (resid 156 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 32 and name HG11 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 34 and name HN ) (resid 34 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 34 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 105 and name HA ) (resid 107 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HE ) (resid 107 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 106 and name HN ) (resid 107 and name HN ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 105 and name HN ) (resid 106 and name HN ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 106 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HE ) (resid 106 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 152 and name HN ) (resid 153 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 80 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HA ) (resid 81 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 104 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 102 and name HB ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 139 and name HN ) (resid 140 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HA ) (resid 139 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HN ) (resid 115 and name HN ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 99 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 38 and name HB1 ) (resid 39 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 38 and name HB2 ) (resid 39 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HN ) (resid 102 and name HG11 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HN ) (resid 112 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HN ) (resid 102 and name HB ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HG ) (resid 38 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 108 and name HN ) (resid 109 and name HN ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 160 and name HN ) (resid 161 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 72 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 115 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 113 and name HB ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HN ) (resid 47 and name HG ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 47 and name HN ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HN ) (resid 47 and name HD2# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 130 and name HN ) (resid 131 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 117 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HN ) (resid 117 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HN ) (resid 135 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HN ) (resid 136 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 134 and name HG2 ) (resid 135 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 125 and name HN ) (resid 126 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 118 and name HE1 ) (resid 123 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HA ) (resid 119 and name HN ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 118 and name HZ3 ) (resid 119 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 118 and name HB2 ) (resid 119 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HN ) (resid 77 and name HA ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HA ) (resid 147 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HN ) (resid 149 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 114 and name HA ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 99 and name HN ) (resid 100 and name HN ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 99 and name HG2# ) (resid 100 and name HN ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 115 and name HN ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 79 and name HB ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HD# ) (resid 96 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 119 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 112 and name HA ) (resid 113 and name HN ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 113 and name HN ) (resid 113 and name HG2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 53 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 52 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HD# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HA ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD2# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HD# ) (resid 128 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 128 and name HN ) (resid 129 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HN ) (resid 128 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HA ) (resid 128 and name HN ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG1# ) (resid 101 and name HN ) 0.000 0.000 3.960 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG2# ) (resid 101 and name HN ) 0.000 0.000 3.960 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 101 and name HN ) (resid 112 and name HA ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HN ) (resid 63 and name HG12 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 63 and name HN ) (resid 95 and name HE# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 63 and name HN ) (resid 118 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 138 and name HN ) (resid 138 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 137 and name HN ) (resid 138 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HA ) (resid 138 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 138 and name HN ) (resid 139 and name HN ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 34 and name HB ) (resid 35 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HN ) (resid 36 and name HG ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 94 and name HB2 ) (resid 95 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 27 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 97 and name HG2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 97 and name HG1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 116 and name HE# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 97 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 116 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 117 and name HG2 ) (resid 118 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HN ) (resid 144 and name HB ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HN ) (resid 145 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 123 and name HA ) (resid 125 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 125 and name HN ) (resid 125 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 88 and name HN ) (resid 88 and name HB1 ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 88 and name HN ) (resid 88 and name HB2 ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG2# ) (resid 103 and name HN ) 0.000 0.000 3.870 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 103 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HB ) (resid 103 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 88 and name HB1 ) (resid 89 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 88 and name HN ) (resid 89 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 88 and name HB2 ) (resid 89 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 136 and name HN ) (resid 137 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HA ) (resid 90 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 90 and name HN ) (resid 90 and name HG1# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG2# ) (resid 23 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG1# ) (resid 23 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 49 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HN ) (resid 36 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HG2# ) (resid 114 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HA ) (resid 114 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 113 and name HB ) (resid 114 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 94 and name HN ) (resid 95 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 94 and name HN ) (resid 94 and name HG2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 143 and name HN ) (resid 143 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 142 and name HN ) (resid 143 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HA ) (resid 66 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HN ) (resid 133 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HN ) (resid 134 and name HN ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 132 and name HB1 ) (resid 133 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HN ) (resid 133 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 132 and name HD# ) (resid 133 and name HN ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HN ) (resid 135 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 149 and name HN ) (resid 150 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 146 and name HN ) (resid 147 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HA ) (resid 146 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.320 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 118 and name HA ) (resid 120 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG12 ) (resid 43 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 74 and name HA ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 31 and name HN ) (resid 31 and name HG2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 31 and name HN ) (resid 31 and name HG1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 28 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 31 and name HN ) (resid 32 and name HB ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 53 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 53 and name HN ) (resid 64 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 77 and name HA ) (resid 79 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 22 and name HN ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 22 and name HN ) (resid 75 and name HA ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HD1 ) (resid 136 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 90 and name HN ) (resid 92 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 92 and name HN ) (resid 93 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 89 and name HB# ) (resid 92 and name HN ) 0.000 0.000 5.060 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD2 ) (resid 130 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD1 ) (resid 130 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 30 and name HA ) (resid 33 and name HD21 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 30 and name HA ) (resid 33 and name HD22 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HB2 ) (resid 104 and name HE ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HG ) (resid 50 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 150 and name HG2# ) (resid 153 and name HN ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 73 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 120 and name HB2 ) (resid 121 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 107 and name HN ) (resid 107 and name HD21 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 107 and name HN ) (resid 107 and name HD22 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 107 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 63 and name HA ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD2# ) (resid 71 and name HN ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HN ) (resid 47 and name HD1# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 106 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HN ) (resid 88 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 91 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 99 and name HN ) (resid 99 and name HG2# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 140 and name HN ) (resid 141 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 116 and name HN ) (resid 116 and name HD# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 168 and name HN ) (resid 169 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 73 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 127 and name HD# ) (resid 128 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 114 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 114 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 114 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HB ) (resid 115 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 74 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HN ) (resid 116 and name HA ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HN ) (resid 19 and name HD22 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HB ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 152 and name HN ) (resid 152 and name HG1 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 141 and name HN ) (resid 142 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HN ) (resid 144 and name HD1# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 119 and name HG2# ) (resid 121 and name HN ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 120 and name HB1 ) (resid 121 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HA ) (resid 136 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 146 and name HA ) (resid 149 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HA ) (resid 150 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HE3 ) (resid 139 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 94 and name HB1 ) (resid 95 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 106 and name HN ) (resid 106 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HN ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HD1# ) (resid 145 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 146 and name HG2# ) (resid 149 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 149 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 59 and name HN ) (resid 59 and name HD2# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 114 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HB1 ) (resid 134 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 134 and name HG1 ) (resid 135 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HA ) (resid 117 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 105 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 104 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 126 and name HN ) (resid 126 and name HG1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.560 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 89 and name HA ) (resid 92 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 77 and name HN ) (resid 77 and name HG1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 125 and name HN ) (resid 125 and name HB1 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 52 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 52 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 168 and name HN ) (resid 168 and name HB ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 65 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 41 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 45 and name HN ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HD22 ) (resid 90 and name HB ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HD21 ) (resid 90 and name HB ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 19 and name HD21 ) (resid 77 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 47 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HN ) (resid 111 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 39 and name HN ) (resid 40 and name HD1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 39 and name HN ) (resid 40 and name HD2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 73 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HN ) (resid 137 and name HG1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 66 and name HG ) (resid 69 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 66 and name HG ) (resid 68 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 106 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HN ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HN ) (resid 113 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 107 and name HN ) (resid 108 and name HN ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HN ) (resid 17 and name HD2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HE1 ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 91 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 95 and name HD# ) (resid 118 and name HA ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 62 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HD# ) (resid 116 and name HA ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 91 and name HA ) (resid 95 and name HD# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 116 and name HA ) (resid 116 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HB1 ) (resid 116 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 91 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HB2 ) (resid 116 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 115 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 143 and name HA ) (resid 143 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 127 and name HA ) (resid 127 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 53 and name HN ) (resid 53 and name HD# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 132 and name HA ) (resid 132 and name HD# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 132 and name HN ) (resid 132 and name HD# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 50 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 47 and name HG ) (resid 50 and name HD# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD1# ) (resid 50 and name HD# ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 50 and name HA ) (resid 50 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 147 and name HD# ) (resid 150 and name HD1# ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 65 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 26 and name HA ) (resid 26 and name HD# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD1 ) (resid 130 and name HD1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 130 and name HD1 ) (resid 131 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HA ) (resid 135 and name HD1 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 130 and name HZ3 ) (resid 132 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 167 and name HA ) (resid 167 and name HD2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 71 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 72 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HA ) (resid 135 and name HE3 ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 18 and name HD2 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HA ) (resid 18 and name HD2 ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG2# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 80 and name HA ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD2# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 62 and name HB2 ) (resid 95 and name HE# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HE# ) (resid 118 and name HZ3 ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 23 and name HE# ) (resid 95 and name HE# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 91 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 87 and name HD2# ) (resid 116 and name HE# ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 88 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 23 and name HE# ) (resid 62 and name HA ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HD# ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 118 and name HD1 ) (resid 121 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 95 and name HE# ) (resid 118 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HD# ) (resid 64 and name HN ) 0.000 0.000 4.600 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 116 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 71 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HD# ) (resid 32 and name HA ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 53 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.560 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 147 and name HN ) (resid 147 and name HD# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 147 and name HD# ) (resid 148 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG1# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 115 and name HB ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HE# ) (resid 128 and name HN ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD1# ) (resid 50 and name HE# ) 0.000 0.000 4.620 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HD# ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HN ) (resid 95 and name HD# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG1 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 45 and name HB# ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 130 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 115 and name HG1 ) (resid 116 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 22 and name HB ) (resid 26 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 59 and name HG ) (resid 60 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HE# ) (resid 150 and name HB ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 143 and name HD# ) (resid 144 and name HD1# ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 88 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 26 and name HD# ) (resid 35 and name HE# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 147 and name HE# ) (resid 150 and name HG2# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 26 and name HE# ) (resid 35 and name HE# ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 18 and name HE1 ) (resid 81 and name HA ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 100 and name HB ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 116 and name HD# ) (resid 117 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 8 and name HB# ) (resid 8 and name HG ) 0.000 0.000 2.410 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 9 and name HB# ) (resid 9 and name HG# ) 0.000 0.000 2.240 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 15 and name HN ) (resid 15 and name HD# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 15 and name HN ) (resid 16 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 15 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 15 and name HA ) (resid 15 and name HD# ) 0.000 0.000 2.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 15 and name HD# ) (resid 16 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 16 and name HA ) (resid 16 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 17 and name HN ) (resid 17 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 2.630 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HB# ) (resid 78 and name HA# ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD# ) (resid 18 and name HN ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD# ) (resid 78 and name HA# ) 0.000 0.000 3.150 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD# ) (resid 79 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD# ) (resid 80 and name HA ) 0.000 0.000 3.190 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD# ) (resid 80 and name HG2# ) 0.000 0.000 2.940 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 17 and name HD# ) (resid 81 and name HN ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 78 and name HA# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 18 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 18 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HB# ) (resid 79 and name HB ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 18 and name HB# ) (resid 79 and name HG# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 18 and name HB# ) (resid 84 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 18 and name HE1 ) (resid 114 and name HE# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 19 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 19 and name HA ) (resid 20 and name HG# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 19 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 19 and name HA ) (resid 76 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 19 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 3.260 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 19 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 19 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 19 and name HD2# ) (resid 77 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 19 and name HD2# ) (resid 111 and name HE# ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 19 and name HD2# ) (resid 113 and name HG# ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 20 and name HN ) (resid 20 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 20 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 20 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 20 and name HA ) (resid 20 and name HG# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 20 and name HA ) (resid 114 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 3.560 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HG# ) (resid 21 and name HA ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HG# ) (resid 114 and name HA ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 20 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 3.840 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 20 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 3.890 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 20 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 3.650 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 100 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HN ) (resid 114 and name HB# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 21 and name HA ) (resid 22 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB# ) (resid 115 and name HB ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 21 and name HB# ) (resid 115 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HD# ) (resid 113 and name HG# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 47 and name HD# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 21 and name HE# ) (resid 73 and name HA# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 22 and name HN ) (resid 22 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 22 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 22 and name HB ) (resid 26 and name HB# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 23 and name HN ) 0.000 0.000 4.060 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 23 and name HE# ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 26 and name HN ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 26 and name HB# ) 0.000 0.000 3.330 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 26 and name HD# ) 0.000 0.000 3.290 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 27 and name HN ) 0.000 0.000 3.980 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 27 and name HA ) 0.000 0.000 3.570 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 27 and name HB# ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 27 and name HG# ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 28 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 74 and name HN ) 0.000 0.000 4.160 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 74 and name HB# ) 0.000 0.000 3.720 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 75 and name HA ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 22 and name HG# ) (resid 76 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 23 and name HN ) (resid 26 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 23 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 26 and name HA ) (resid 31 and name HG# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 26 and name HA ) (resid 32 and name HG1# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 26 and name HB# ) (resid 32 and name HD1# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 26 and name HD# ) (resid 31 and name HG# ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 26 and name HD# ) (resid 35 and name HG# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 26 and name HD# ) (resid 87 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 26 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 26 and name HE# ) (resid 35 and name HG# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 26 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 27 and name HN ) (resid 27 and name HG# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 27 and name HN ) (resid 27 and name HE2# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 27 and name HN ) (resid 28 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 27 and name HA ) (resid 74 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 27 and name HB# ) (resid 27 and name HE2# ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 28 and name HB# ) (resid 31 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HB# ) (resid 31 and name HB ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 28 and name HB# ) (resid 31 and name HG# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HB# ) (resid 32 and name HN ) 0.000 0.000 4.570 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HB# ) (resid 39 and name HG2# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HB# ) (resid 42 and name HD1# ) 0.000 0.000 3.090 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HG# ) (resid 30 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HG# ) (resid 33 and name HD2# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 29 and name HG# ) (resid 39 and name HG2# ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HG# ) (resid 42 and name HD1# ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HD# ) (resid 30 and name HN ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 29 and name HD# ) (resid 42 and name HG2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 29 and name HD# ) (resid 42 and name HD1# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 30 and name HA ) (resid 33 and name HD2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 31 and name HA ) (resid 31 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 31 and name HA ) (resid 34 and name HG# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 31 and name HG# ) (resid 32 and name HB ) 0.000 0.000 4.660 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 32 and name HB ) (resid 33 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 32 and name HG1# ) 0.000 0.000 3.370 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD2# ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HG# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.190 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 32 and name HD1# ) (resid 35 and name HG# ) 0.000 0.000 4.290 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 33 and name HN ) (resid 33 and name HD2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 33 and name HN ) (resid 34 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 33 and name HB# ) (resid 34 and name HG# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 33 and name HD2# ) (resid 39 and name HB ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 34 and name HN ) (resid 34 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 34 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 34 and name HG# ) (resid 35 and name HA ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 35 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 35 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 3.670 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 35 and name HG# ) (resid 35 and name HE# ) 0.000 0.000 3.460 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 35 and name HG# ) (resid 86 and name HD2# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 35 and name HG# ) (resid 87 and name HD# ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 35 and name HG# ) (resid 90 and name HG# ) 0.000 0.000 3.000 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB# ) 0.000 0.000 3.950 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.180 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 36 and name HA ) (resid 36 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HD# ) (resid 37 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HD# ) (resid 38 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 36 and name HD# ) (resid 40 and name HD# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 36 and name HD# ) (resid 86 and name HD2# ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 38 and name HN ) (resid 38 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 38 and name HD# ) (resid 39 and name HN ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 39 and name HN ) (resid 40 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.320 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 40 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 40 and name HG# ) (resid 79 and name HG# ) 0.000 0.000 3.080 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 41 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 2.280 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 43 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 42 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 42 and name HG1# ) 0.000 0.000 3.240 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB# ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 42 and name HG1# ) (resid 76 and name HA ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 43 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 44 and name HB# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 45 and name HN ) 0.000 0.000 3.870 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 45 and name HA ) 0.000 0.000 5.290 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 45 and name HB# ) 0.000 0.000 3.230 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 75 and name HN ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 104 and name HA ) 0.000 0.000 4.260 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 104 and name HG# ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 104 and name HD# ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 104 and name HE ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 43 and name HG# ) (resid 106 and name HN ) 0.000 0.000 5.250 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 44 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 44 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 44 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 3.130 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 45 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 45 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 105 and name HB# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 45 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 2.920 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 45 and name HB# ) (resid 105 and name HG# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 46 and name HN ) (resid 105 and name HG# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HB# ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HB# ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HD# ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HB# ) 0.000 0.000 3.350 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HG# ) 0.000 0.000 3.290 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 47 and name HA ) (resid 47 and name HD# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 47 and name HA ) (resid 48 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HA ) (resid 48 and name HD# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HB# ) (resid 71 and name HB ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 47 and name HG ) (resid 50 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 48 and name HB# ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 48 and name HG# ) 0.000 0.000 4.110 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 48 and name HD# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 50 and name HN ) 0.000 0.000 4.930 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 50 and name HB# ) 0.000 0.000 3.820 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 50 and name HD# ) 0.000 0.000 3.430 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 50 and name HE# ) 0.000 0.000 3.770 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 51 and name HN ) 0.000 0.000 5.150 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.350 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 71 and name HN ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 3.250 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 100 and name HA ) 0.000 0.000 4.110 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 100 and name HB ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 100 and name HG# ) 0.000 0.000 2.790 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 101 and name HN ) 0.000 0.000 3.950 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 103 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 115 and name HB ) 0.000 0.000 5.230 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 47 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 3.660 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 48 and name HA ) (resid 49 and name HA# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 48 and name HG# ) (resid 102 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 48 and name HG# ) (resid 103 and name HG# ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 48 and name HD# ) (resid 103 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 48 and name HD# ) (resid 103 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 49 and name HN ) (resid 70 and name HB# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 50 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB# ) (resid 63 and name HB ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB# ) (resid 63 and name HG2# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB# ) (resid 66 and name HN ) 0.000 0.000 5.000 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 50 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG# ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 98 and name HG# ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 100 and name HG# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 117 and name HB# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HA ) (resid 71 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 51 and name HB# ) (resid 51 and name HE2# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 51 and name HB# ) (resid 53 and name HD# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HB# ) (resid 53 and name HE# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HB# ) (resid 64 and name HG# ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 51 and name HB# ) (resid 66 and name HB# ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 51 and name HG# ) (resid 53 and name HD# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 51 and name HG# ) (resid 71 and name HG# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 52 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 52 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 52 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 53 and name HN ) (resid 64 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 53 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG# ) 0.000 0.000 3.030 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 53 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 53 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 53 and name HE# ) (resid 64 and name HG# ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 54 and name HN ) (resid 54 and name HD# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 54 and name HB# ) (resid 54 and name HD# ) 0.000 0.000 2.940 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 54 and name HB# ) (resid 130 and name HN ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HB# ) (resid 130 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HB# ) (resid 130 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 54 and name HB# ) (resid 130 and name HD1 ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HG# ) (resid 130 and name HA ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HG# ) (resid 130 and name HB# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 54 and name HG# ) (resid 130 and name HD1 ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD# ) (resid 128 and name HA# ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD# ) (resid 129 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD# ) (resid 129 and name HA ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD# ) (resid 130 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD# ) (resid 130 and name HD1 ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 54 and name HD# ) (resid 130 and name HE1 ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 58 and name HN ) (resid 59 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 58 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 58 and name HD# ) (resid 59 and name HD# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 59 and name HN ) (resid 59 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 59 and name HB# ) (resid 118 and name HZ2 ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HB# ) (resid 126 and name HB# ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 60 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 60 and name HB# ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 60 and name HD# ) 0.000 0.000 4.030 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 62 and name HB# ) 0.000 0.000 4.270 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 95 and name HE# ) 0.000 0.000 4.650 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 118 and name HE1 ) 0.000 0.000 4.830 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.660 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ2 ) 0.000 0.000 3.510 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 118 and name HH2 ) 0.000 0.000 3.860 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 123 and name HB# ) 0.000 0.000 4.920 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 125 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 125 and name HB# ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.540 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 59 and name HD# ) (resid 126 and name HE# ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 60 and name HN ) (resid 126 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 62 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 62 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.570 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG2# ) (resid 64 and name HG# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG2# ) (resid 71 and name HG# ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG2# ) (resid 117 and name HB# ) 0.000 0.000 4.070 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 63 and name HG1# ) (resid 117 and name HA ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 63 and name HD1# ) (resid 71 and name HG# ) 0.000 0.000 3.680 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 64 and name HA ) (resid 117 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 64 and name HB ) (resid 65 and name HD# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 64 and name HG# ) (resid 65 and name HG# ) 0.000 0.000 3.930 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 64 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 3.570 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 64 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 64 and name HG# ) (resid 118 and name HN ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 64 and name HG# ) (resid 118 and name HB# ) 0.000 0.000 3.250 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 64 and name HG# ) (resid 118 and name HD1 ) 0.000 0.000 4.240 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 64 and name HG# ) (resid 126 and name HE# ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 65 and name HG# ) (resid 121 and name HE# ) 0.000 0.000 2.990 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 65 and name HD# ) (resid 117 and name HE# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 66 and name HB# ) (resid 69 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 67 and name HA ) (resid 67 and name HG# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 68 and name HA ) (resid 68 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 68 and name HA ) (resid 69 and name HA# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 68 and name HB# ) (resid 68 and name HE# ) 0.000 0.000 3.030 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 68 and name HB# ) (resid 69 and name HA# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 68 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 2.180 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 68 and name HD# ) (resid 68 and name HE# ) 0.000 0.000 2.180 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 69 and name HA# ) (resid 70 and name HN ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 70 and name HN ) (resid 70 and name HG# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 70 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD2 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE1 ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 71 and name HA ) (resid 71 and name HG# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.350 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 74 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 74 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 74 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 74 and name HB# ) (resid 74 and name HD# ) 0.000 0.000 3.220 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 74 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 2.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 74 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 2.750 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 3.330 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HG# ) (resid 77 and name HN ) 0.000 0.000 4.150 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HG# ) (resid 77 and name HG# ) 0.000 0.000 3.000 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 75 and name HG# ) (resid 102 and name HB ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 75 and name HG# ) (resid 113 and name HB ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 76 and name HA ) (resid 76 and name HD# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 3.850 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 78 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 79 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 79 and name HA ) (resid 79 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG# ) (resid 83 and name HN ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG# ) (resid 83 and name HA ) 0.000 0.000 4.450 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG# ) (resid 83 and name HB# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG# ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 3.790 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 79 and name HG# ) (resid 84 and name HD# ) 0.000 0.000 3.980 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 80 and name HN ) (resid 83 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 81 and name HA ) (resid 84 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 83 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HN ) (resid 84 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 84 and name HA ) (resid 84 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD# ) (resid 85 and name HN ) 0.000 0.000 4.370 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD# ) (resid 86 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD# ) (resid 87 and name HN ) 0.000 0.000 5.420 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD# ) (resid 114 and name HD# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 84 and name HD# ) (resid 114 and name HE# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 85 and name HA ) (resid 85 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 85 and name HA ) (resid 88 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 86 and name HN ) (resid 87 and name HD# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 86 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 86 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 86 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 86 and name HD2# ) (resid 89 and name HB# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 87 and name HA ) (resid 87 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 87 and name HB# ) (resid 87 and name HD# ) 0.000 0.000 2.780 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 87 and name HB# ) (resid 88 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 87 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.370 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HD# ) (resid 90 and name HN ) 0.000 0.000 5.060 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 87 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 87 and name HD# ) (resid 116 and name HE# ) 0.000 0.000 3.670 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 88 and name HA ) (resid 97 and name HB# ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 88 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 90 and name HA ) (resid 90 and name HG# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 91 and name HN ) (resid 91 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 93 and name HN ) (resid 93 and name HD2# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 93 and name HB# ) (resid 93 and name HD2# ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 94 and name HN ) (resid 94 and name HG# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 94 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 94 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 94 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 95 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 96 and name HG# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 116 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 96 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 96 and name HB# ) (resid 119 and name HA ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 96 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 97 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 97 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 97 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 3.220 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 97 and name HB# ) (resid 98 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 97 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 97 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 97 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 97 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 97 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 98 and name HA ) (resid 98 and name HG# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG# ) (resid 100 and name HN ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.930 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG# ) (resid 114 and name HA ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.010 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG# ) (resid 117 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG# ) (resid 117 and name HG# ) 0.000 0.000 3.400 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 98 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 2.660 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 99 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 99 and name HA ) (resid 114 and name HD# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 99 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 101 and name HA# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 100 and name HN ) (resid 114 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG# ) (resid 101 and name HA# ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG# ) (resid 113 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG# ) (resid 113 and name HG# ) 0.000 0.000 2.870 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG# ) (resid 115 and name HB ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG# ) (resid 115 and name HG2# ) 0.000 0.000 3.010 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 100 and name HG# ) (resid 117 and name HB# ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 101 and name HA# ) (resid 112 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 101 and name HA# ) (resid 112 and name HA ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 101 and name HA# ) (resid 113 and name HN ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HN ) (resid 102 and name HG1# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 102 and name HA ) (resid 103 and name HG# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 102 and name HB ) (resid 113 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG1# ) 0.000 0.000 3.280 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG2# ) (resid 111 and name HB# ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG1# ) (resid 103 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG1# ) (resid 111 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG1# ) (resid 112 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG1# ) (resid 113 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 102 and name HG1# ) (resid 113 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HD# ) 0.000 0.000 4.710 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB# ) 0.000 0.000 3.040 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 103 and name HN ) (resid 103 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 103 and name HA ) (resid 103 and name HG# ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 103 and name HA ) (resid 110 and name HB# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 103 and name HG# ) (resid 104 and name HN ) 0.000 0.000 3.220 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HG# ) (resid 108 and name HN ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HG# ) (resid 108 and name HA ) 0.000 0.000 3.440 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HG# ) (resid 109 and name HN ) 0.000 0.000 4.330 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HG# ) (resid 110 and name HN ) 0.000 0.000 4.460 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HG# ) (resid 110 and name HA ) 0.000 0.000 3.600 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 103 and name HG# ) (resid 110 and name HB# ) 0.000 0.000 3.200 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 103 and name HG# ) (resid 111 and name HN ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HN ) (resid 104 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 104 and name HA ) (resid 104 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 104 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 104 and name HB# ) (resid 104 and name HE ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HB# ) (resid 106 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HB# ) (resid 107 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HG# ) (resid 107 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HD# ) (resid 107 and name HN ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 104 and name HD# ) (resid 107 and name HD2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 104 and name HE ) (resid 107 and name HD2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.220 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 105 and name HN ) (resid 105 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 105 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 105 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 106 and name HN ) (resid 106 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 106 and name HB# ) (resid 107 and name HB# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 107 and name HN ) (resid 107 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 107 and name HD2# ) (resid 109 and name HB# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 107 and name HD2# ) (resid 109 and name HG# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 108 and name HN ) (resid 108 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 108 and name HN ) (resid 109 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 108 and name HN ) (resid 109 and name HG# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 108 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 109 and name HN ) (resid 109 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 109 and name HB# ) (resid 110 and name HN ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HN ) (resid 110 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 110 and name HN ) (resid 110 and name HG# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 110 and name HN ) (resid 110 and name HD# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 110 and name HA ) (resid 110 and name HG# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 110 and name HA ) (resid 110 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 110 and name HB# ) (resid 111 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 110 and name HG# ) (resid 110 and name HE# ) 0.000 0.000 2.770 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 110 and name HG# ) (resid 111 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 111 and name HA ) (resid 111 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 111 and name HG# ) (resid 111 and name HE# ) 0.000 0.000 3.460 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 111 and name HG# ) (resid 112 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 112 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 112 and name HA ) (resid 113 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 113 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 113 and name HG# ) (resid 115 and name HB ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 114 and name HN ) (resid 114 and name HD# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 114 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 114 and name HB# ) (resid 114 and name HD# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 114 and name HD# ) (resid 115 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 117 and name HN ) (resid 117 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 117 and name HN ) (resid 117 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 117 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 118 and name HN ) (resid 118 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 118 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 118 and name HD1 ) (resid 123 and name HB# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 118 and name HE1 ) (resid 123 and name HB# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 118 and name HZ2 ) (resid 123 and name HB# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB# ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 120 and name HA ) (resid 121 and name HG# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 120 and name HD2# ) (resid 123 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 120 and name HD2# ) (resid 123 and name HB# ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 120 and name HD2# ) (resid 124 and name HD# ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 121 and name HN ) (resid 121 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 121 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 123 and name HN ) (resid 123 and name HB# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 123 and name HN ) (resid 124 and name HD# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 123 and name HA ) (resid 124 and name HD# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 123 and name HB# ) (resid 125 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 123 and name HB# ) (resid 126 and name HN ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 123 and name HB# ) (resid 126 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 123 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 124 and name HG# ) (resid 125 and name HN ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 124 and name HD# ) (resid 125 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 124 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 125 and name HN ) (resid 125 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 125 and name HN ) (resid 126 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 126 and name HN ) (resid 126 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 126 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 126 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 127 and name HB# ) (resid 128 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 128 and name HA# ) (resid 129 and name HN ) 0.000 0.000 3.090 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 129 and name HA ) (resid 129 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 129 and name HG# ) (resid 130 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 130 and name HB# ) (resid 132 and name HD# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 132 and name HA ) (resid 135 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 132 and name HB# ) (resid 133 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HN ) (resid 133 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 133 and name HA ) (resid 133 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 133 and name HA ) (resid 136 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 133 and name HB# ) (resid 134 and name HN ) 0.000 0.000 3.400 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 133 and name HG# ) (resid 134 and name HN ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 134 and name HN ) (resid 134 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 134 and name HN ) (resid 134 and name HG# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 134 and name HA ) (resid 138 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 134 and name HB# ) (resid 135 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 134 and name HG# ) (resid 135 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 134 and name HG# ) (resid 138 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 134 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 135 and name HN ) (resid 135 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 135 and name HB# ) (resid 135 and name HE3 ) 0.000 0.000 3.670 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HB# ) (resid 136 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 135 and name HB# ) (resid 136 and name HB# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 135 and name HH2 ) (resid 138 and name HB# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 136 and name HN ) (resid 136 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 136 and name HB# ) (resid 136 and name HE# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 136 and name HB# ) (resid 137 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 136 and name HB# ) (resid 137 and name HA ) 0.000 0.000 5.220 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HN ) (resid 137 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 137 and name HN ) (resid 137 and name HD# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 137 and name HA ) (resid 137 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 137 and name HA ) (resid 137 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 137 and name HB# ) (resid 137 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 137 and name HB# ) (resid 138 and name HN ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HB# ) (resid 138 and name HA ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HB# ) (resid 138 and name HD# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 137 and name HB# ) (resid 139 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HG# ) (resid 138 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HG# ) (resid 138 and name HA ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HG# ) (resid 138 and name HB# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 137 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.760 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 137 and name HG# ) (resid 139 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 137 and name HD# ) (resid 138 and name HD# ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 138 and name HN ) (resid 138 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 138 and name HA ) (resid 138 and name HD# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 138 and name HB# ) (resid 139 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 138 and name HD# ) (resid 139 and name HN ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 139 and name HN ) (resid 140 and name HB# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 140 and name HN ) (resid 140 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 140 and name HN ) (resid 141 and name HB# ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 140 and name HA ) (resid 143 and name HB# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 140 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 140 and name HG# ) (resid 144 and name HG2# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 140 and name HG# ) (resid 144 and name HG1# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 140 and name HG# ) (resid 144 and name HD1# ) 0.000 0.000 3.400 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 140 and name HE# ) (resid 144 and name HG1# ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 140 and name HE# ) (resid 144 and name HD1# ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 141 and name HN ) (resid 141 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 141 and name HA ) (resid 141 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 141 and name HA ) (resid 141 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 141 and name HB# ) (resid 141 and name HE# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 141 and name HB# ) (resid 142 and name HN ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 141 and name HG# ) (resid 141 and name HD# ) 0.000 0.000 2.330 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 141 and name HD# ) (resid 141 and name HE# ) 0.000 0.000 2.310 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 142 and name HN ) (resid 142 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 142 and name HN ) (resid 142 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 142 and name HA ) (resid 142 and name HG# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 142 and name HB# ) (resid 143 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 142 and name HB# ) (resid 143 and name HA ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 142 and name HB# ) (resid 143 and name HD# ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 142 and name HG# ) (resid 143 and name HD# ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 143 and name HB# ) (resid 144 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 143 and name HB# ) (resid 144 and name HG1# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 143 and name HB# ) (resid 144 and name HD1# ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 3 atoms have been selected out of 9334 NOE>assign (resid 143 and name HB# ) (resid 145 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 144 and name HN ) (resid 144 and name HG1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 144 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 144 and name HA ) (resid 147 and name HB# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG1# ) 0.000 0.000 3.350 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HG# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 144 and name HG2# ) (resid 147 and name HB# ) 0.000 0.000 3.380 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 145 and name HN ) (resid 145 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 145 and name HN ) (resid 145 and name HG# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 145 and name HA ) (resid 145 and name HG# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 145 and name HB# ) (resid 146 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 145 and name HG# ) (resid 146 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 147 and name HB# ) (resid 148 and name HN ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 148 and name HN ) (resid 148 and name HG# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 148 and name HA ) (resid 148 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 150 and name HN ) (resid 150 and name HG1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 150 and name HA ) (resid 150 and name HG1# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 150 and name HA ) (resid 153 and name HB# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 150 and name HG2# ) (resid 150 and name HG1# ) 0.000 0.000 3.100 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HG# ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 150 and name HG2# ) (resid 153 and name HB# ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HG# ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HE# ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 151 and name HN ) (resid 151 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 151 and name HN ) (resid 151 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 152 and name HN ) (resid 152 and name HB# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 152 and name HN ) (resid 152 and name HG# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 152 and name HN ) (resid 153 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 152 and name HB# ) (resid 153 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 152 and name HB# ) (resid 153 and name HB# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 153 and name HN ) (resid 153 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 153 and name HN ) (resid 154 and name HB# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 153 and name HN ) (resid 154 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 153 and name HB# ) (resid 154 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 153 and name HB# ) (resid 154 and name HG# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 154 and name HN ) (resid 154 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 154 and name HN ) (resid 154 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 154 and name HN ) (resid 154 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 154 and name HA ) (resid 154 and name HG# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 154 and name HA ) (resid 154 and name HD# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 154 and name HB# ) (resid 155 and name HN ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 154 and name HG# ) (resid 154 and name HE# ) 0.000 0.000 2.710 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 154 and name HG# ) (resid 155 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 155 and name HN ) (resid 155 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 156 and name HN ) (resid 157 and name HD# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 158 and name HN ) (resid 158 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 160 and name HA ) (resid 160 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 163 and name HN ) (resid 163 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 167 and name HB# ) (resid 168 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 167 and name HB# ) (resid 168 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 167 and name HD2 ) (resid 168 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 168 and name HN ) (resid 168 and name HG# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 168 and name HG# ) (resid 169 and name HN ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 169 and name HN ) (resid 169 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 169 and name HA ) (resid 169 and name HD# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 NOE>assign (resid 171 and name HA ) (resid 171 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 171 and name HB# ) (resid 172 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 171 and name HG# ) (resid 172 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9334 SELRPN: 1 atoms have been selected out of 9334 NOE>assign (resid 172 and name HN ) (resid 172 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE>assign (resid 172 and name HA ) (resid 172 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 9334 SELRPN: 2 atoms have been selected out of 9334 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/lytle/at5g39720/9valid/77/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9334 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9334 force-constant= 1 -32 12 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>#{ncs constraints for symmetric dimer} %X-PLOR-ERR: unrecognized command: #{ncs constraints for symmetric dimer} ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ X-PLOR> X-PLOR>#evaluate ($kncs=0.1) %X-PLOR-ERR: unrecognized command: #evaluate ^^^^^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($ ^ %WDSUB-ERR: symbol not found: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0 ^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^ X-PLOR>#ncs restraints %X-PLOR-ERR: unrecognized command: #ncs ^^^^ RESTraints> RESTraints>#initialize %RSTRAN-ERR: Unkown Restraints Option.: #initialize ^^^^^^^^^^^ X-PLOR>#group %X-PLOR-ERR: unrecognized command: #group ^^^^^^ X-PLOR>#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6: ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:1 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:5 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:6 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:7 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:8 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^ X-PLOR>#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^ X-PLOR>#weight = $kncs %X-PLOR-ERR: unrecognized command: #weight ^^^^^^^ %X-PLOR-ERR: unrecognized command: #weight = ^ %WDSUB-ERR: symbol not found: #weight = $kncs ^^^^^ %X-PLOR-ERR: unrecognized command: #weight = $kncs ^^^^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR>#? %X-PLOR-ERR: unrecognized command: #? ^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6540 atoms have been selected out of 9334 SELRPN: 6540 atoms have been selected out of 9334 SELRPN: 6540 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 2794 atoms have been selected out of 9334 SELRPN: 2794 atoms have been selected out of 9334 SELRPN: 2794 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2794 atoms have been selected out of 9334 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19620 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 889388 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18725.079 grad(E)=10.282 E(BOND)=3.062 E(ANGL)=5.008 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1495.698 E(ELEC)=-21450.378 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18819.028 grad(E)=9.245 E(BOND)=5.442 E(ANGL)=8.525 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1487.373 E(ELEC)=-21541.899 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19140.319 grad(E)=7.574 E(BOND)=172.843 E(ANGL)=248.411 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1429.373 E(ELEC)=-22212.476 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19446.650 grad(E)=5.698 E(BOND)=400.409 E(ANGL)=108.373 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1390.844 E(ELEC)=-22567.807 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19582.241 grad(E)=6.310 E(BOND)=834.076 E(ANGL)=21.212 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1347.863 E(ELEC)=-23006.922 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20017.311 grad(E)=5.597 E(BOND)=912.084 E(ANGL)=26.121 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1351.231 E(ELEC)=-23528.277 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-20297.482 grad(E)=8.513 E(BOND)=1489.012 E(ANGL)=66.017 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1384.489 E(ELEC)=-24458.530 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-20983.592 grad(E)=12.097 E(BOND)=1239.291 E(ANGL)=190.401 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1473.716 E(ELEC)=-25108.531 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-20985.728 grad(E)=11.524 E(BOND)=1238.626 E(ANGL)=163.094 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1466.125 E(ELEC)=-25075.103 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 889440 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21730.765 grad(E)=9.077 E(BOND)=1166.305 E(ANGL)=142.807 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1558.437 E(ELEC)=-25819.844 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21731.068 grad(E)=8.937 E(BOND)=1162.796 E(ANGL)=134.764 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1555.504 E(ELEC)=-25805.662 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-22021.265 grad(E)=7.153 E(BOND)=681.929 E(ANGL)=100.834 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1540.846 E(ELEC)=-25566.404 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-22039.256 grad(E)=5.721 E(BOND)=749.230 E(ANGL)=60.401 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1542.894 E(ELEC)=-25613.310 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-22171.962 grad(E)=4.684 E(BOND)=584.142 E(ANGL)=28.924 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1537.738 E(ELEC)=-25544.297 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22206.715 grad(E)=5.482 E(BOND)=484.961 E(ANGL)=39.104 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1534.300 E(ELEC)=-25486.611 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-22315.772 grad(E)=6.179 E(BOND)=356.892 E(ANGL)=189.683 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1509.826 E(ELEC)=-25593.704 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22323.097 grad(E)=5.330 E(BOND)=376.994 E(ANGL)=136.440 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1514.145 E(ELEC)=-25572.207 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22494.123 grad(E)=5.007 E(BOND)=301.225 E(ANGL)=127.942 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1501.782 E(ELEC)=-25646.602 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-22675.205 grad(E)=7.002 E(BOND)=313.770 E(ANGL)=130.191 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1492.946 E(ELEC)=-25833.643 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-23064.935 grad(E)=7.747 E(BOND)=597.169 E(ANGL)=102.351 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1449.064 E(ELEC)=-26435.050 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-23068.279 grad(E)=8.204 E(BOND)=643.764 E(ANGL)=115.676 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1447.727 E(ELEC)=-26496.977 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-23258.161 grad(E)=7.186 E(BOND)=1154.922 E(ANGL)=94.169 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1395.057 E(ELEC)=-27123.840 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-23325.454 grad(E)=4.890 E(BOND)=921.935 E(ANGL)=33.990 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1408.454 E(ELEC)=-26911.363 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-23408.800 grad(E)=4.351 E(BOND)=808.989 E(ANGL)=31.329 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1401.909 E(ELEC)=-26872.558 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-23457.406 grad(E)=5.105 E(BOND)=698.838 E(ANGL)=42.742 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1392.890 E(ELEC)=-26813.407 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23547.711 grad(E)=6.815 E(BOND)=593.513 E(ANGL)=141.399 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1412.058 E(ELEC)=-26916.211 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-23559.394 grad(E)=5.581 E(BOND)=612.606 E(ANGL)=90.684 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1406.299 E(ELEC)=-26890.512 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-23697.789 grad(E)=5.651 E(BOND)=562.636 E(ANGL)=112.121 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1446.883 E(ELEC)=-27040.959 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-23716.929 grad(E)=6.469 E(BOND)=569.926 E(ANGL)=142.383 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1476.637 E(ELEC)=-27127.405 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 890029 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-23827.314 grad(E)=5.617 E(BOND)=503.143 E(ANGL)=62.359 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1505.720 E(ELEC)=-27120.067 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23836.521 grad(E)=4.708 E(BOND)=512.552 E(ANGL)=52.241 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1498.794 E(ELEC)=-27121.638 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-23911.328 grad(E)=4.344 E(BOND)=520.890 E(ANGL)=45.329 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1508.010 E(ELEC)=-27207.087 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-24055.407 grad(E)=6.138 E(BOND)=682.356 E(ANGL)=92.972 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1565.957 E(ELEC)=-27618.224 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-24108.028 grad(E)=8.394 E(BOND)=1023.434 E(ANGL)=167.462 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1682.929 E(ELEC)=-28203.382 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-24189.202 grad(E)=5.567 E(BOND)=836.032 E(ANGL)=78.926 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1625.007 E(ELEC)=-27950.696 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24337.772 grad(E)=4.859 E(BOND)=690.989 E(ANGL)=44.765 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1663.297 E(ELEC)=-27958.353 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-24354.347 grad(E)=5.779 E(BOND)=647.115 E(ANGL)=56.184 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1682.368 E(ELEC)=-27961.545 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24478.630 grad(E)=5.719 E(BOND)=616.548 E(ANGL)=90.988 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1762.015 E(ELEC)=-28169.712 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24492.318 grad(E)=4.760 E(BOND)=604.286 E(ANGL)=61.085 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1741.922 E(ELEC)=-28121.141 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-24580.136 grad(E)=4.222 E(BOND)=515.343 E(ANGL)=66.150 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1728.753 E(ELEC)=-28111.913 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (refx=x) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9334 SELRPN: 0 atoms have been selected out of 9334 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28002 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 890652 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24580.136 grad(E)=4.222 E(BOND)=515.343 E(ANGL)=66.150 | | E(DIHE)=1181.126 E(IMPR)=0.018 E(VDW )=1728.753 E(ELEC)=-28111.913 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=34.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24589.904 grad(E)=4.031 E(BOND)=515.344 E(ANGL)=65.370 | | E(DIHE)=1180.916 E(IMPR)=0.019 E(VDW )=1725.200 E(ELEC)=-28116.731 | | E(HARM)=0.001 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=34.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-24656.931 grad(E)=3.033 E(BOND)=530.731 E(ANGL)=62.375 | | E(DIHE)=1179.028 E(IMPR)=0.080 E(VDW )=1693.816 E(ELEC)=-28160.061 | | E(HARM)=0.148 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=32.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-24688.130 grad(E)=4.350 E(BOND)=591.312 E(ANGL)=69.183 | | E(DIHE)=1176.618 E(IMPR)=0.314 E(VDW )=1654.937 E(ELEC)=-28215.766 | | E(HARM)=0.691 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=30.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24861.150 grad(E)=3.288 E(BOND)=617.391 E(ANGL)=80.735 | | E(DIHE)=1172.876 E(IMPR)=2.153 E(VDW )=1577.707 E(ELEC)=-28346.034 | | E(HARM)=3.032 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=25.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24961.710 grad(E)=5.135 E(BOND)=756.512 E(ANGL)=128.114 | | E(DIHE)=1167.487 E(IMPR)=8.308 E(VDW )=1475.939 E(ELEC)=-28542.792 | | E(HARM)=10.903 E(CDIH)=14.112 E(NCS )=0.000 E(NOE )=19.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-25150.779 grad(E)=6.864 E(BOND)=821.624 E(ANGL)=241.922 | | E(DIHE)=1161.440 E(IMPR)=30.010 E(VDW )=1353.950 E(ELEC)=-28826.369 | | E(HARM)=37.449 E(CDIH)=16.284 E(NCS )=0.000 E(NOE )=12.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-25170.308 grad(E)=5.092 E(BOND)=761.520 E(ANGL)=205.387 | | E(DIHE)=1162.645 E(IMPR)=23.695 E(VDW )=1378.636 E(ELEC)=-28760.425 | | E(HARM)=29.531 E(CDIH)=14.580 E(NCS )=0.000 E(NOE )=14.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-25352.032 grad(E)=4.509 E(BOND)=671.822 E(ANGL)=295.970 | | E(DIHE)=1156.197 E(IMPR)=45.068 E(VDW )=1310.520 E(ELEC)=-28911.328 | | E(HARM)=59.561 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=10.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25353.841 grad(E)=4.086 E(BOND)=667.327 E(ANGL)=284.902 | | E(DIHE)=1156.720 E(IMPR)=42.847 E(VDW )=1315.685 E(ELEC)=-28897.840 | | E(HARM)=56.328 E(CDIH)=9.071 E(NCS )=0.000 E(NOE )=11.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-25473.025 grad(E)=3.578 E(BOND)=601.617 E(ANGL)=321.902 | | E(DIHE)=1153.381 E(IMPR)=53.137 E(VDW )=1284.316 E(ELEC)=-28977.953 | | E(HARM)=76.532 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=10.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-25473.076 grad(E)=3.650 E(BOND)=602.156 E(ANGL)=322.998 | | E(DIHE)=1153.314 E(IMPR)=53.370 E(VDW )=1283.722 E(ELEC)=-28979.633 | | E(HARM)=77.005 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=10.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-25580.675 grad(E)=3.097 E(BOND)=574.513 E(ANGL)=311.067 | | E(DIHE)=1152.613 E(IMPR)=57.189 E(VDW )=1263.439 E(ELEC)=-29045.414 | | E(HARM)=93.741 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=10.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-25582.723 grad(E)=3.523 E(BOND)=581.806 E(ANGL)=311.362 | | E(DIHE)=1152.525 E(IMPR)=57.881 E(VDW )=1260.565 E(ELEC)=-29055.793 | | E(HARM)=96.681 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=10.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-25673.651 grad(E)=3.709 E(BOND)=592.591 E(ANGL)=286.085 | | E(DIHE)=1150.721 E(IMPR)=58.044 E(VDW )=1248.927 E(ELEC)=-29139.748 | | E(HARM)=116.661 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=11.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-25674.757 grad(E)=3.332 E(BOND)=583.980 E(ANGL)=286.749 | | E(DIHE)=1150.878 E(IMPR)=57.957 E(VDW )=1249.858 E(ELEC)=-29131.461 | | E(HARM)=114.481 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=11.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-25782.358 grad(E)=2.972 E(BOND)=582.463 E(ANGL)=268.757 | | E(DIHE)=1150.140 E(IMPR)=56.379 E(VDW )=1251.148 E(ELEC)=-29237.058 | | E(HARM)=131.297 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=11.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25792.811 grad(E)=3.973 E(BOND)=604.860 E(ANGL)=269.642 | | E(DIHE)=1149.943 E(IMPR)=56.157 E(VDW )=1252.626 E(ELEC)=-29281.719 | | E(HARM)=139.397 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=12.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-25902.179 grad(E)=3.148 E(BOND)=623.142 E(ANGL)=257.386 | | E(DIHE)=1149.488 E(IMPR)=55.899 E(VDW )=1264.788 E(ELEC)=-29441.620 | | E(HARM)=169.030 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=13.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25902.786 grad(E)=2.918 E(BOND)=616.056 E(ANGL)=256.547 | | E(DIHE)=1149.498 E(IMPR)=55.814 E(VDW )=1263.730 E(ELEC)=-29430.552 | | E(HARM)=166.758 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=13.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-25966.336 grad(E)=2.712 E(BOND)=628.063 E(ANGL)=245.543 | | E(DIHE)=1147.606 E(IMPR)=55.528 E(VDW )=1267.808 E(ELEC)=-29512.838 | | E(HARM)=183.542 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=14.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25966.672 grad(E)=2.914 E(BOND)=632.696 E(ANGL)=245.315 | | E(DIHE)=1147.463 E(IMPR)=55.533 E(VDW )=1268.204 E(ELEC)=-29519.261 | | E(HARM)=184.940 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=14.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-26051.089 grad(E)=2.616 E(BOND)=649.861 E(ANGL)=240.433 | | E(DIHE)=1145.162 E(IMPR)=56.075 E(VDW )=1269.648 E(ELEC)=-29635.442 | | E(HARM)=205.790 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=14.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 891209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-26061.020 grad(E)=3.602 E(BOND)=678.800 E(ANGL)=244.658 | | E(DIHE)=1144.108 E(IMPR)=56.562 E(VDW )=1271.162 E(ELEC)=-29691.186 | | E(HARM)=216.796 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=14.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-26166.936 grad(E)=2.858 E(BOND)=679.141 E(ANGL)=257.215 | | E(DIHE)=1140.386 E(IMPR)=59.262 E(VDW )=1274.893 E(ELEC)=-29852.174 | | E(HARM)=255.270 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=14.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-26168.421 grad(E)=3.197 E(BOND)=687.449 E(ANGL)=261.956 | | E(DIHE)=1139.924 E(IMPR)=59.731 E(VDW )=1275.804 E(ELEC)=-29873.689 | | E(HARM)=260.916 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=14.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-26237.661 grad(E)=3.313 E(BOND)=665.325 E(ANGL)=291.646 | | E(DIHE)=1135.406 E(IMPR)=63.434 E(VDW )=1276.449 E(ELEC)=-29989.915 | | E(HARM)=301.936 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=14.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-26239.698 grad(E)=2.810 E(BOND)=659.607 E(ANGL)=285.145 | | E(DIHE)=1136.025 E(IMPR)=62.824 E(VDW )=1276.050 E(ELEC)=-29973.084 | | E(HARM)=295.640 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=14.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-26300.767 grad(E)=2.412 E(BOND)=633.062 E(ANGL)=310.090 | | E(DIHE)=1133.200 E(IMPR)=66.321 E(VDW )=1278.030 E(ELEC)=-30062.845 | | E(HARM)=325.096 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=13.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-26301.790 grad(E)=2.715 E(BOND)=634.968 E(ANGL)=315.123 | | E(DIHE)=1132.804 E(IMPR)=66.902 E(VDW )=1278.516 E(ELEC)=-30076.076 | | E(HARM)=329.667 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=13.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-26360.084 grad(E)=2.761 E(BOND)=623.221 E(ANGL)=329.120 | | E(DIHE)=1130.467 E(IMPR)=71.726 E(VDW )=1283.318 E(ELEC)=-30179.390 | | E(HARM)=364.243 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=13.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-26360.150 grad(E)=2.848 E(BOND)=624.222 E(ANGL)=329.929 | | E(DIHE)=1130.390 E(IMPR)=71.914 E(VDW )=1283.536 E(ELEC)=-30182.987 | | E(HARM)=365.506 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=13.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-26425.921 grad(E)=2.633 E(BOND)=624.613 E(ANGL)=336.929 | | E(DIHE)=1127.586 E(IMPR)=77.807 E(VDW )=1285.273 E(ELEC)=-30300.653 | | E(HARM)=405.196 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=13.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-26427.040 grad(E)=2.963 E(BOND)=630.541 E(ANGL)=339.781 | | E(DIHE)=1127.196 E(IMPR)=78.776 E(VDW )=1285.822 E(ELEC)=-30318.177 | | E(HARM)=411.438 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=13.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-26485.822 grad(E)=2.863 E(BOND)=659.542 E(ANGL)=366.609 | | E(DIHE)=1124.515 E(IMPR)=86.440 E(VDW )=1291.674 E(ELEC)=-30495.376 | | E(HARM)=462.608 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=13.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-26486.728 grad(E)=2.563 E(BOND)=651.332 E(ANGL)=362.031 | | E(DIHE)=1124.788 E(IMPR)=85.532 E(VDW )=1290.815 E(ELEC)=-30475.855 | | E(HARM)=456.702 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=13.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-26524.320 grad(E)=2.577 E(BOND)=675.098 E(ANGL)=377.782 | | E(DIHE)=1123.471 E(IMPR)=89.545 E(VDW )=1299.065 E(ELEC)=-30596.147 | | E(HARM)=490.778 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=13.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-26524.683 grad(E)=2.384 E(BOND)=670.302 E(ANGL)=375.755 | | E(DIHE)=1123.581 E(IMPR)=89.170 E(VDW )=1298.266 E(ELEC)=-30585.485 | | E(HARM)=487.661 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=13.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-26562.263 grad(E)=2.117 E(BOND)=679.089 E(ANGL)=380.191 | | E(DIHE)=1121.959 E(IMPR)=91.212 E(VDW )=1303.420 E(ELEC)=-30667.889 | | E(HARM)=514.307 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=13.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-26564.488 grad(E)=2.506 E(BOND)=688.886 E(ANGL)=383.021 | | E(DIHE)=1121.471 E(IMPR)=91.922 E(VDW )=1305.240 E(ELEC)=-30693.545 | | E(HARM)=522.908 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=13.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28002 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-27087.396 grad(E)=2.478 E(BOND)=688.886 E(ANGL)=383.021 | | E(DIHE)=1121.471 E(IMPR)=91.922 E(VDW )=1305.240 E(ELEC)=-30693.545 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=13.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-27096.485 grad(E)=2.054 E(BOND)=679.647 E(ANGL)=380.552 | | E(DIHE)=1121.497 E(IMPR)=91.623 E(VDW )=1306.122 E(ELEC)=-30691.492 | | E(HARM)=0.004 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=13.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-27114.897 grad(E)=1.809 E(BOND)=656.987 E(ANGL)=372.551 | | E(DIHE)=1121.627 E(IMPR)=90.319 E(VDW )=1310.144 E(ELEC)=-30682.292 | | E(HARM)=0.118 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=13.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-27137.327 grad(E)=1.343 E(BOND)=634.040 E(ANGL)=363.035 | | E(DIHE)=1121.528 E(IMPR)=88.643 E(VDW )=1313.964 E(ELEC)=-30674.137 | | E(HARM)=0.276 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=13.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-27145.962 grad(E)=1.995 E(BOND)=620.932 E(ANGL)=355.146 | | E(DIHE)=1121.450 E(IMPR)=86.900 E(VDW )=1318.377 E(ELEC)=-30665.062 | | E(HARM)=0.630 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=13.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-27182.977 grad(E)=1.836 E(BOND)=595.867 E(ANGL)=337.519 | | E(DIHE)=1121.147 E(IMPR)=83.114 E(VDW )=1328.160 E(ELEC)=-30667.041 | | E(HARM)=1.897 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=13.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-27184.338 grad(E)=2.213 E(BOND)=594.876 E(ANGL)=335.232 | | E(DIHE)=1121.101 E(IMPR)=82.347 E(VDW )=1330.547 E(ELEC)=-30667.523 | | E(HARM)=2.330 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=13.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-27224.222 grad(E)=2.123 E(BOND)=596.607 E(ANGL)=326.003 | | E(DIHE)=1121.117 E(IMPR)=78.721 E(VDW )=1344.312 E(ELEC)=-30713.601 | | E(HARM)=5.691 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=13.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-27224.291 grad(E)=2.212 E(BOND)=597.716 E(ANGL)=326.081 | | E(DIHE)=1121.125 E(IMPR)=78.589 E(VDW )=1344.948 E(ELEC)=-30715.617 | | E(HARM)=5.881 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=13.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 892405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-27265.378 grad(E)=2.151 E(BOND)=625.658 E(ANGL)=320.358 | | E(DIHE)=1120.828 E(IMPR)=76.816 E(VDW )=1361.464 E(ELEC)=-30798.618 | | E(HARM)=11.508 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=14.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-27265.404 grad(E)=2.205 E(BOND)=627.106 E(ANGL)=320.399 | | E(DIHE)=1120.823 E(IMPR)=76.783 E(VDW )=1361.913 E(ELEC)=-30800.763 | | E(HARM)=11.684 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=14.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-27308.897 grad(E)=2.246 E(BOND)=664.491 E(ANGL)=311.141 | | E(DIHE)=1120.178 E(IMPR)=76.044 E(VDW )=1383.599 E(ELEC)=-30901.010 | | E(HARM)=19.679 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=14.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-27309.127 grad(E)=2.412 E(BOND)=669.820 E(ANGL)=310.898 | | E(DIHE)=1120.131 E(IMPR)=76.009 E(VDW )=1385.363 E(ELEC)=-30908.885 | | E(HARM)=20.417 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=14.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-27358.602 grad(E)=2.365 E(BOND)=703.687 E(ANGL)=306.689 | | E(DIHE)=1119.172 E(IMPR)=76.640 E(VDW )=1411.331 E(ELEC)=-31024.613 | | E(HARM)=32.043 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=14.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-27359.413 grad(E)=2.681 E(BOND)=713.389 E(ANGL)=307.160 | | E(DIHE)=1119.042 E(IMPR)=76.760 E(VDW )=1415.235 E(ELEC)=-31041.518 | | E(HARM)=34.013 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=14.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-27429.332 grad(E)=2.267 E(BOND)=717.089 E(ANGL)=302.943 | | E(DIHE)=1116.989 E(IMPR)=78.423 E(VDW )=1440.620 E(ELEC)=-31153.207 | | E(HARM)=51.318 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=14.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-27441.903 grad(E)=3.291 E(BOND)=742.100 E(ANGL)=306.236 | | E(DIHE)=1115.772 E(IMPR)=79.746 E(VDW )=1457.971 E(ELEC)=-31225.863 | | E(HARM)=64.854 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=14.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-27530.842 grad(E)=3.012 E(BOND)=716.076 E(ANGL)=315.733 | | E(DIHE)=1112.717 E(IMPR)=84.656 E(VDW )=1495.009 E(ELEC)=-31379.255 | | E(HARM)=106.287 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=13.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-27531.330 grad(E)=3.238 E(BOND)=718.458 E(ANGL)=317.798 | | E(DIHE)=1112.498 E(IMPR)=85.117 E(VDW )=1498.215 E(ELEC)=-31391.677 | | E(HARM)=110.119 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=13.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-27587.346 grad(E)=3.268 E(BOND)=695.336 E(ANGL)=347.449 | | E(DIHE)=1109.662 E(IMPR)=92.281 E(VDW )=1532.301 E(ELEC)=-31546.036 | | E(HARM)=164.544 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=13.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-27595.324 grad(E)=2.265 E(BOND)=684.207 E(ANGL)=336.293 | | E(DIHE)=1110.353 E(IMPR)=90.244 E(VDW )=1522.721 E(ELEC)=-31505.353 | | E(HARM)=149.096 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=13.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-27638.136 grad(E)=1.770 E(BOND)=654.699 E(ANGL)=338.669 | | E(DIHE)=1108.533 E(IMPR)=92.199 E(VDW )=1532.154 E(ELEC)=-31548.715 | | E(HARM)=168.915 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=12.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-27644.905 grad(E)=2.475 E(BOND)=651.026 E(ANGL)=342.932 | | E(DIHE)=1107.499 E(IMPR)=93.456 E(VDW )=1538.112 E(ELEC)=-31574.259 | | E(HARM)=181.273 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=12.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-27690.472 grad(E)=2.526 E(BOND)=630.363 E(ANGL)=356.064 | | E(DIHE)=1104.816 E(IMPR)=96.614 E(VDW )=1551.421 E(ELEC)=-31659.493 | | E(HARM)=215.507 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=12.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-27690.777 grad(E)=2.326 E(BOND)=629.287 E(ANGL)=354.304 | | E(DIHE)=1105.011 E(IMPR)=96.350 E(VDW )=1550.330 E(ELEC)=-31653.029 | | E(HARM)=212.775 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=12.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-27737.469 grad(E)=1.981 E(BOND)=627.953 E(ANGL)=369.228 | | E(DIHE)=1102.567 E(IMPR)=98.776 E(VDW )=1558.121 E(ELEC)=-31750.007 | | E(HARM)=241.774 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=11.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-27738.586 grad(E)=2.298 E(BOND)=632.666 E(ANGL)=373.634 | | E(DIHE)=1102.145 E(IMPR)=99.272 E(VDW )=1559.723 E(ELEC)=-31767.635 | | E(HARM)=247.341 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=11.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-27778.510 grad(E)=2.494 E(BOND)=662.480 E(ANGL)=387.279 | | E(DIHE)=1099.117 E(IMPR)=101.356 E(VDW )=1567.246 E(ELEC)=-31891.950 | | E(HARM)=281.204 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=11.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-27779.361 grad(E)=2.163 E(BOND)=654.563 E(ANGL)=384.408 | | E(DIHE)=1099.484 E(IMPR)=101.049 E(VDW )=1566.173 E(ELEC)=-31876.235 | | E(HARM)=276.733 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=11.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 893915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-27817.892 grad(E)=2.063 E(BOND)=695.938 E(ANGL)=391.553 | | E(DIHE)=1098.054 E(IMPR)=101.768 E(VDW )=1565.768 E(ELEC)=-31987.801 | | E(HARM)=301.629 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=11.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-27818.075 grad(E)=2.209 E(BOND)=701.073 E(ANGL)=392.446 | | E(DIHE)=1097.953 E(IMPR)=101.840 E(VDW )=1565.805 E(ELEC)=-31996.088 | | E(HARM)=303.558 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=11.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-27861.789 grad(E)=2.159 E(BOND)=737.903 E(ANGL)=391.558 | | E(DIHE)=1096.383 E(IMPR)=101.999 E(VDW )=1564.383 E(ELEC)=-32098.920 | | E(HARM)=329.521 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=11.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-27862.518 grad(E)=2.452 E(BOND)=747.531 E(ANGL)=392.289 | | E(DIHE)=1096.165 E(IMPR)=102.072 E(VDW )=1564.355 E(ELEC)=-32114.101 | | E(HARM)=333.551 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=11.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-27914.134 grad(E)=2.170 E(BOND)=743.238 E(ANGL)=385.606 | | E(DIHE)=1094.356 E(IMPR)=102.303 E(VDW )=1568.579 E(ELEC)=-32188.032 | | E(HARM)=364.118 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=11.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-27915.542 grad(E)=2.543 E(BOND)=748.239 E(ANGL)=386.106 | | E(DIHE)=1094.026 E(IMPR)=102.437 E(VDW )=1569.732 E(ELEC)=-32202.501 | | E(HARM)=370.455 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=11.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-27961.544 grad(E)=2.228 E(BOND)=709.641 E(ANGL)=388.496 | | E(DIHE)=1093.002 E(IMPR)=103.678 E(VDW )=1582.295 E(ELEC)=-32262.956 | | E(HARM)=409.506 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=11.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-27962.341 grad(E)=1.954 E(BOND)=709.871 E(ANGL)=387.033 | | E(DIHE)=1093.108 E(IMPR)=103.488 E(VDW )=1580.617 E(ELEC)=-32255.938 | | E(HARM)=404.749 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=11.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-27986.832 grad(E)=1.945 E(BOND)=677.266 E(ANGL)=386.748 | | E(DIHE)=1092.658 E(IMPR)=104.390 E(VDW )=1588.812 E(ELEC)=-32275.326 | | E(HARM)=423.777 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=11.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-27987.116 grad(E)=1.751 E(BOND)=678.291 E(ANGL)=386.424 | | E(DIHE)=1092.698 E(IMPR)=104.294 E(VDW )=1587.968 E(ELEC)=-32273.445 | | E(HARM)=421.878 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=11.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-28012.897 grad(E)=1.482 E(BOND)=662.115 E(ANGL)=385.160 | | E(DIHE)=1091.540 E(IMPR)=105.175 E(VDW )=1589.895 E(ELEC)=-32295.472 | | E(HARM)=434.231 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=11.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92389 -4.59895 -8.76915 velocity [A/ps] : -0.00039 0.01865 -0.00208 ang. mom. [amu A/ps] : 38900.93516 129325.44075 100980.78937 kin. ener. [Kcal/mol] : 0.19656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92389 -4.59895 -8.76915 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-25663.203 E(kin)=2783.925 temperature=100.060 | | Etotal =-28447.128 grad(E)=1.627 E(BOND)=662.115 E(ANGL)=385.160 | | E(DIHE)=1091.540 E(IMPR)=105.175 E(VDW )=1589.895 E(ELEC)=-32295.472 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=11.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-23091.619 E(kin)=2441.650 temperature=87.758 | | Etotal =-25533.269 grad(E)=16.291 E(BOND)=1533.514 E(ANGL)=976.434 | | E(DIHE)=1090.081 E(IMPR)=139.950 E(VDW )=1516.659 E(ELEC)=-31702.935 | | E(HARM)=884.652 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=21.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24063.880 E(kin)=2367.151 temperature=85.080 | | Etotal =-26431.030 grad(E)=13.294 E(BOND)=1202.621 E(ANGL)=787.421 | | E(DIHE)=1090.648 E(IMPR)=125.154 E(VDW )=1632.503 E(ELEC)=-31993.639 | | E(HARM)=699.381 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=19.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=823.270 E(kin)=286.685 temperature=10.304 | | Etotal =679.381 grad(E)=2.384 E(BOND)=157.675 E(ANGL)=140.556 | | E(DIHE)=1.713 E(IMPR)=10.780 E(VDW )=79.255 E(ELEC)=218.994 | | E(HARM)=311.291 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=3.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-23402.297 E(kin)=2813.208 temperature=101.112 | | Etotal =-26215.505 grad(E)=15.298 E(BOND)=1232.214 E(ANGL)=961.302 | | E(DIHE)=1091.803 E(IMPR)=157.205 E(VDW )=1725.235 E(ELEC)=-32245.261 | | E(HARM)=833.557 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=22.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23194.247 E(kin)=2846.881 temperature=102.322 | | Etotal =-26041.128 grad(E)=14.531 E(BOND)=1281.864 E(ANGL)=895.330 | | E(DIHE)=1091.519 E(IMPR)=154.341 E(VDW )=1655.239 E(ELEC)=-32054.505 | | E(HARM)=910.623 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=18.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.525 E(kin)=202.423 temperature=7.275 | | Etotal =229.576 grad(E)=1.648 E(BOND)=145.461 E(ANGL)=104.346 | | E(DIHE)=2.233 E(IMPR)=7.407 E(VDW )=53.268 E(ELEC)=174.977 | | E(HARM)=47.915 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=1.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23629.063 E(kin)=2607.016 temperature=93.701 | | Etotal =-26236.079 grad(E)=13.913 E(BOND)=1242.243 E(ANGL)=841.375 | | E(DIHE)=1091.084 E(IMPR)=139.748 E(VDW )=1643.871 E(ELEC)=-32024.072 | | E(HARM)=805.002 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=18.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=730.718 E(kin)=345.133 temperature=12.405 | | Etotal =543.266 grad(E)=2.141 E(BOND)=156.780 E(ANGL)=135.030 | | E(DIHE)=2.037 E(IMPR)=17.277 E(VDW )=68.474 E(ELEC)=200.533 | | E(HARM)=246.485 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=2.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-23399.933 E(kin)=2930.547 temperature=105.330 | | Etotal =-26330.480 grad(E)=13.231 E(BOND)=1226.872 E(ANGL)=779.360 | | E(DIHE)=1103.952 E(IMPR)=148.593 E(VDW )=1615.528 E(ELEC)=-32102.182 | | E(HARM)=868.974 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=23.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23411.814 E(kin)=2785.851 temperature=100.129 | | Etotal =-26197.665 grad(E)=14.171 E(BOND)=1259.356 E(ANGL)=873.703 | | E(DIHE)=1095.809 E(IMPR)=152.292 E(VDW )=1690.107 E(ELEC)=-32136.640 | | E(HARM)=840.742 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=21.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.579 E(kin)=166.553 temperature=5.986 | | Etotal =159.954 grad(E)=1.333 E(BOND)=129.115 E(ANGL)=73.848 | | E(DIHE)=3.858 E(IMPR)=3.778 E(VDW )=36.340 E(ELEC)=54.872 | | E(HARM)=28.844 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=0.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23556.647 E(kin)=2666.627 temperature=95.844 | | Etotal =-26223.274 grad(E)=13.999 E(BOND)=1247.947 E(ANGL)=852.151 | | E(DIHE)=1092.659 E(IMPR)=143.929 E(VDW )=1659.283 E(ELEC)=-32061.595 | | E(HARM)=816.915 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=19.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=605.535 E(kin)=309.459 temperature=11.123 | | Etotal =453.448 grad(E)=1.914 E(BOND)=148.353 E(ANGL)=119.187 | | E(DIHE)=3.562 E(IMPR)=15.451 E(VDW )=63.569 E(ELEC)=175.010 | | E(HARM)=202.644 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=2.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23517.054 E(kin)=2686.290 temperature=96.550 | | Etotal =-26203.344 grad(E)=14.599 E(BOND)=1284.365 E(ANGL)=870.723 | | E(DIHE)=1108.489 E(IMPR)=136.699 E(VDW )=1684.007 E(ELEC)=-32175.768 | | E(HARM)=860.912 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=20.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23467.388 E(kin)=2799.315 temperature=100.613 | | Etotal =-26266.703 grad(E)=14.142 E(BOND)=1226.432 E(ANGL)=844.610 | | E(DIHE)=1109.036 E(IMPR)=143.736 E(VDW )=1630.982 E(ELEC)=-32109.776 | | E(HARM)=862.763 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=19.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.793 E(kin)=119.006 temperature=4.277 | | Etotal =112.601 grad(E)=0.771 E(BOND)=105.204 E(ANGL)=48.847 | | E(DIHE)=2.563 E(IMPR)=3.331 E(VDW )=29.125 E(ELEC)=64.327 | | E(HARM)=7.023 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=1.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23534.332 E(kin)=2699.799 temperature=97.036 | | Etotal =-26234.132 grad(E)=14.035 E(BOND)=1242.568 E(ANGL)=850.266 | | E(DIHE)=1096.753 E(IMPR)=143.881 E(VDW )=1652.208 E(ELEC)=-32073.640 | | E(HARM)=828.377 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=19.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=526.002 E(kin)=280.474 temperature=10.081 | | Etotal =397.158 grad(E)=1.703 E(BOND)=139.141 E(ANGL)=106.119 | | E(DIHE)=7.839 E(IMPR)=13.484 E(VDW )=58.250 E(ELEC)=156.337 | | E(HARM)=176.649 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=2.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92280 -4.59832 -8.77030 velocity [A/ps] : 0.01108 -0.00895 -0.00552 ang. mom. [amu A/ps] : -45414.06560 17214.45848 -16469.08231 kin. ener. [Kcal/mol] : 0.13020 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92280 -4.59832 -8.77030 velocity [A/ps] : -0.00361 0.00833 0.01273 ang. mom. [amu A/ps] : -15473.44723-503235.02735 80917.17812 kin. ener. [Kcal/mol] : 0.13637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92280 -4.59832 -8.77030 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21515.734 E(kin)=5548.522 temperature=199.425 | | Etotal =-27064.256 grad(E)=14.327 E(BOND)=1284.365 E(ANGL)=870.723 | | E(DIHE)=1108.489 E(IMPR)=136.699 E(VDW )=1684.007 E(ELEC)=-32175.768 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=20.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17767.678 E(kin)=5238.922 temperature=188.297 | | Etotal =-23006.600 grad(E)=23.189 E(BOND)=2464.180 E(ANGL)=1566.478 | | E(DIHE)=1107.776 E(IMPR)=170.599 E(VDW )=1609.366 E(ELEC)=-31643.967 | | E(HARM)=1675.808 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=32.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19243.961 E(kin)=4951.559 temperature=177.969 | | Etotal =-24195.520 grad(E)=21.101 E(BOND)=2025.684 E(ANGL)=1361.280 | | E(DIHE)=1109.271 E(IMPR)=150.914 E(VDW )=1767.964 E(ELEC)=-31958.967 | | E(HARM)=1312.067 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=27.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1207.766 E(kin)=344.408 temperature=12.379 | | Etotal =1008.044 grad(E)=1.805 E(BOND)=204.724 E(ANGL)=163.183 | | E(DIHE)=2.166 E(IMPR)=10.069 E(VDW )=98.519 E(ELEC)=246.756 | | E(HARM)=575.803 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=4.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17983.003 E(kin)=5558.196 temperature=199.772 | | Etotal =-23541.199 grad(E)=23.568 E(BOND)=2206.826 E(ANGL)=1616.671 | | E(DIHE)=1097.323 E(IMPR)=177.254 E(VDW )=1873.214 E(ELEC)=-31987.039 | | E(HARM)=1433.863 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=32.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17817.882 E(kin)=5612.125 temperature=201.711 | | Etotal =-23430.006 grad(E)=22.625 E(BOND)=2211.903 E(ANGL)=1517.553 | | E(DIHE)=1100.813 E(IMPR)=170.945 E(VDW )=1703.394 E(ELEC)=-31700.519 | | E(HARM)=1530.395 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=27.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.409 E(kin)=187.595 temperature=6.743 | | Etotal =206.965 grad(E)=1.056 E(BOND)=153.248 E(ANGL)=110.715 | | E(DIHE)=3.283 E(IMPR)=5.115 E(VDW )=81.454 E(ELEC)=177.583 | | E(HARM)=42.964 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=4.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18530.922 E(kin)=5281.842 temperature=189.840 | | Etotal =-23812.763 grad(E)=21.863 E(BOND)=2118.793 E(ANGL)=1439.416 | | E(DIHE)=1105.042 E(IMPR)=160.930 E(VDW )=1735.679 E(ELEC)=-31829.743 | | E(HARM)=1421.231 E(CDIH)=8.618 E(NCS )=0.000 E(NOE )=27.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1114.116 E(kin)=431.267 temperature=15.501 | | Etotal =822.190 grad(E)=1.663 E(BOND)=203.391 E(ANGL)=159.839 | | E(DIHE)=5.062 E(IMPR)=12.810 E(VDW )=95.983 E(ELEC)=250.820 | | E(HARM)=422.628 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=4.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17917.399 E(kin)=5546.077 temperature=199.337 | | Etotal =-23463.475 grad(E)=22.346 E(BOND)=2110.999 E(ANGL)=1459.715 | | E(DIHE)=1106.377 E(IMPR)=158.908 E(VDW )=1687.417 E(ELEC)=-31588.502 | | E(HARM)=1558.389 E(CDIH)=13.906 E(NCS )=0.000 E(NOE )=29.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18010.996 E(kin)=5551.017 temperature=199.514 | | Etotal =-23562.012 grad(E)=22.386 E(BOND)=2170.323 E(ANGL)=1491.570 | | E(DIHE)=1102.152 E(IMPR)=163.237 E(VDW )=1751.977 E(ELEC)=-31744.701 | | E(HARM)=1467.819 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=25.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.891 E(kin)=157.025 temperature=5.644 | | Etotal =161.399 grad(E)=0.937 E(BOND)=130.337 E(ANGL)=86.240 | | E(DIHE)=3.980 E(IMPR)=5.478 E(VDW )=67.079 E(ELEC)=108.585 | | E(HARM)=49.852 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=2.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18357.613 E(kin)=5371.567 temperature=193.064 | | Etotal =-23729.180 grad(E)=22.037 E(BOND)=2135.970 E(ANGL)=1456.801 | | E(DIHE)=1104.079 E(IMPR)=161.699 E(VDW )=1741.112 E(ELEC)=-31801.396 | | E(HARM)=1436.760 E(CDIH)=9.241 E(NCS )=0.000 E(NOE )=26.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=942.339 E(kin)=385.116 temperature=13.842 | | Etotal =687.983 grad(E)=1.482 E(BOND)=183.932 E(ANGL)=141.831 | | E(DIHE)=4.921 E(IMPR)=10.981 E(VDW )=87.753 E(ELEC)=217.894 | | E(HARM)=346.968 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18091.482 E(kin)=5718.492 temperature=205.534 | | Etotal =-23809.974 grad(E)=21.432 E(BOND)=2070.550 E(ANGL)=1376.396 | | E(DIHE)=1115.073 E(IMPR)=149.752 E(VDW )=1775.288 E(ELEC)=-31758.063 | | E(HARM)=1422.360 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=29.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17988.949 E(kin)=5598.173 temperature=201.209 | | Etotal =-23587.123 grad(E)=22.403 E(BOND)=2161.829 E(ANGL)=1468.927 | | E(DIHE)=1108.321 E(IMPR)=154.355 E(VDW )=1727.880 E(ELEC)=-31735.494 | | E(HARM)=1487.252 E(CDIH)=10.529 E(NCS )=0.000 E(NOE )=29.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.776 E(kin)=109.442 temperature=3.934 | | Etotal =119.269 grad(E)=0.575 E(BOND)=131.028 E(ANGL)=59.918 | | E(DIHE)=4.372 E(IMPR)=2.017 E(VDW )=41.145 E(ELEC)=88.910 | | E(HARM)=46.321 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=3.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18265.447 E(kin)=5428.218 temperature=195.101 | | Etotal =-23693.665 grad(E)=22.129 E(BOND)=2142.435 E(ANGL)=1459.833 | | E(DIHE)=1105.139 E(IMPR)=159.863 E(VDW )=1737.804 E(ELEC)=-31784.921 | | E(HARM)=1449.383 E(CDIH)=9.563 E(NCS )=0.000 E(NOE )=27.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=831.944 E(kin)=351.935 temperature=12.649 | | Etotal =601.939 grad(E)=1.325 E(BOND)=172.600 E(ANGL)=126.539 | | E(DIHE)=5.130 E(IMPR)=10.078 E(VDW )=78.940 E(ELEC)=195.957 | | E(HARM)=302.167 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=3.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92345 -4.59534 -8.76746 velocity [A/ps] : -0.00649 0.03293 0.01765 ang. mom. [amu A/ps] :-130202.04446 396460.47165 -46888.96530 kin. ener. [Kcal/mol] : 0.80204 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92345 -4.59534 -8.76746 velocity [A/ps] : -0.01246 -0.02371 -0.00169 ang. mom. [amu A/ps] : 41020.39853-616564.15626 189648.35521 kin. ener. [Kcal/mol] : 0.40163 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92345 -4.59534 -8.76746 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16879.935 E(kin)=8352.399 temperature=300.201 | | Etotal =-25232.334 grad(E)=21.025 E(BOND)=2070.550 E(ANGL)=1376.396 | | E(DIHE)=1115.073 E(IMPR)=149.752 E(VDW )=1775.288 E(ELEC)=-31758.063 | | E(HARM)=0.000 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=29.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12104.510 E(kin)=8004.802 temperature=287.708 | | Etotal =-20109.312 grad(E)=29.148 E(BOND)=3302.550 E(ANGL)=2213.438 | | E(DIHE)=1099.844 E(IMPR)=192.174 E(VDW )=1555.633 E(ELEC)=-30837.728 | | E(HARM)=2310.904 E(CDIH)=22.375 E(NCS )=0.000 E(NOE )=31.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14071.298 E(kin)=7564.195 temperature=271.872 | | Etotal =-21635.493 grad(E)=26.941 E(BOND)=2882.646 E(ANGL)=1954.569 | | E(DIHE)=1103.917 E(IMPR)=166.510 E(VDW )=1759.492 E(ELEC)=-31361.721 | | E(HARM)=1813.471 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=32.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1566.948 E(kin)=402.584 temperature=14.470 | | Etotal =1352.891 grad(E)=1.802 E(BOND)=240.395 E(ANGL)=204.160 | | E(DIHE)=5.879 E(IMPR)=11.346 E(VDW )=149.861 E(ELEC)=355.369 | | E(HARM)=791.017 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=3.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12233.793 E(kin)=8310.252 temperature=298.686 | | Etotal =-20544.045 grad(E)=29.427 E(BOND)=3158.976 E(ANGL)=2267.594 | | E(DIHE)=1096.427 E(IMPR)=189.964 E(VDW )=1944.660 E(ELEC)=-31368.156 | | E(HARM)=2103.989 E(CDIH)=13.263 E(NCS )=0.000 E(NOE )=49.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12110.411 E(kin)=8378.914 temperature=301.154 | | Etotal =-20489.325 grad(E)=28.670 E(BOND)=3161.423 E(ANGL)=2163.100 | | E(DIHE)=1098.470 E(IMPR)=192.871 E(VDW )=1727.393 E(ELEC)=-31017.333 | | E(HARM)=2141.018 E(CDIH)=14.381 E(NCS )=0.000 E(NOE )=29.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.169 E(kin)=196.436 temperature=7.060 | | Etotal =206.643 grad(E)=1.024 E(BOND)=142.143 E(ANGL)=131.574 | | E(DIHE)=3.973 E(IMPR)=3.099 E(VDW )=110.082 E(ELEC)=180.135 | | E(HARM)=36.566 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=7.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13090.854 E(kin)=7971.555 temperature=286.513 | | Etotal =-21062.409 grad(E)=27.806 E(BOND)=3022.034 E(ANGL)=2058.834 | | E(DIHE)=1101.193 E(IMPR)=179.691 E(VDW )=1743.442 E(ELEC)=-31189.527 | | E(HARM)=1977.244 E(CDIH)=13.503 E(NCS )=0.000 E(NOE )=31.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1480.096 E(kin)=516.015 temperature=18.547 | | Etotal =1124.693 grad(E)=1.701 E(BOND)=241.716 E(ANGL)=200.918 | | E(DIHE)=5.709 E(IMPR)=15.585 E(VDW )=132.460 E(ELEC)=330.180 | | E(HARM)=583.390 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=6.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12294.216 E(kin)=8392.448 temperature=301.641 | | Etotal =-20686.664 grad(E)=28.228 E(BOND)=3121.535 E(ANGL)=2107.990 | | E(DIHE)=1115.496 E(IMPR)=177.287 E(VDW )=1679.337 E(ELEC)=-31037.784 | | E(HARM)=2084.037 E(CDIH)=18.442 E(NCS )=0.000 E(NOE )=46.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12286.621 E(kin)=8356.621 temperature=300.353 | | Etotal =-20643.242 grad(E)=28.480 E(BOND)=3121.343 E(ANGL)=2136.040 | | E(DIHE)=1103.816 E(IMPR)=178.793 E(VDW )=1820.864 E(ELEC)=-31121.836 | | E(HARM)=2066.238 E(CDIH)=14.193 E(NCS )=0.000 E(NOE )=37.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.768 E(kin)=168.003 temperature=6.038 | | Etotal =165.705 grad(E)=0.858 E(BOND)=122.022 E(ANGL)=103.293 | | E(DIHE)=5.105 E(IMPR)=3.528 E(VDW )=93.211 E(ELEC)=123.791 | | E(HARM)=19.728 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=7.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12822.776 E(kin)=8099.910 temperature=291.126 | | Etotal =-20922.687 grad(E)=28.031 E(BOND)=3055.137 E(ANGL)=2084.570 | | E(DIHE)=1102.067 E(IMPR)=179.391 E(VDW )=1769.249 E(ELEC)=-31166.963 | | E(HARM)=2006.909 E(CDIH)=13.733 E(NCS )=0.000 E(NOE )=33.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1266.674 E(kin)=468.906 temperature=16.853 | | Etotal =944.186 grad(E)=1.509 E(BOND)=214.722 E(ANGL)=178.306 | | E(DIHE)=5.652 E(IMPR)=12.894 E(VDW )=126.195 E(ELEC)=280.723 | | E(HARM)=478.315 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=7.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12466.532 E(kin)=8585.174 temperature=308.568 | | Etotal =-21051.706 grad(E)=27.341 E(BOND)=2988.466 E(ANGL)=1996.755 | | E(DIHE)=1123.241 E(IMPR)=174.278 E(VDW )=1769.877 E(ELEC)=-31183.910 | | E(HARM)=2024.239 E(CDIH)=17.020 E(NCS )=0.000 E(NOE )=38.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12377.462 E(kin)=8379.953 temperature=301.192 | | Etotal =-20757.414 grad(E)=28.381 E(BOND)=3099.048 E(ANGL)=2107.852 | | E(DIHE)=1120.920 E(IMPR)=178.068 E(VDW )=1710.341 E(ELEC)=-31130.114 | | E(HARM)=2107.596 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=35.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.817 E(kin)=126.573 temperature=4.549 | | Etotal =134.823 grad(E)=0.649 E(BOND)=135.897 E(ANGL)=86.232 | | E(DIHE)=3.641 E(IMPR)=2.375 E(VDW )=27.212 E(ELEC)=103.094 | | E(HARM)=36.007 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=7.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12711.448 E(kin)=8169.921 temperature=293.643 | | Etotal =-20881.368 grad(E)=28.118 E(BOND)=3066.115 E(ANGL)=2090.390 | | E(DIHE)=1106.780 E(IMPR)=179.061 E(VDW )=1754.522 E(ELEC)=-31157.751 | | E(HARM)=2032.081 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=33.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1114.047 E(kin)=428.503 temperature=15.401 | | Etotal =823.578 grad(E)=1.355 E(BOND)=198.891 E(ANGL)=160.640 | | E(DIHE)=9.691 E(IMPR)=11.244 E(VDW )=113.047 E(ELEC)=249.030 | | E(HARM)=416.910 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=7.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92310 -4.59660 -8.77153 velocity [A/ps] : 0.04681 0.01109 -0.02834 ang. mom. [amu A/ps] :-313246.50107-682700.66594-392138.45562 kin. ener. [Kcal/mol] : 1.73857 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92310 -4.59660 -8.77153 velocity [A/ps] : -0.01161 0.00280 0.02273 ang. mom. [amu A/ps] : 73980.25112 338986.24433 47113.71516 kin. ener. [Kcal/mol] : 0.36765 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92310 -4.59660 -8.77153 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11981.129 E(kin)=11094.815 temperature=398.769 | | Etotal =-23075.944 grad(E)=26.900 E(BOND)=2988.466 E(ANGL)=1996.755 | | E(DIHE)=1123.241 E(IMPR)=174.278 E(VDW )=1769.877 E(ELEC)=-31183.910 | | E(HARM)=0.000 E(CDIH)=17.020 E(NCS )=0.000 E(NOE )=38.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6414.056 E(kin)=10808.113 temperature=388.464 | | Etotal =-17222.169 grad(E)=33.759 E(BOND)=4214.682 E(ANGL)=2823.351 | | E(DIHE)=1138.057 E(IMPR)=212.237 E(VDW )=1464.089 E(ELEC)=-30221.402 | | E(HARM)=3071.409 E(CDIH)=31.269 E(NCS )=0.000 E(NOE )=44.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8773.342 E(kin)=10214.204 temperature=367.118 | | Etotal =-18987.546 grad(E)=31.759 E(BOND)=3771.932 E(ANGL)=2557.621 | | E(DIHE)=1130.336 E(IMPR)=187.194 E(VDW )=1758.090 E(ELEC)=-30787.336 | | E(HARM)=2340.878 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=37.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1857.872 E(kin)=447.461 temperature=16.083 | | Etotal =1641.336 grad(E)=1.667 E(BOND)=290.323 E(ANGL)=222.334 | | E(DIHE)=3.834 E(IMPR)=13.432 E(VDW )=184.205 E(ELEC)=367.508 | | E(HARM)=1033.134 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 898023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6538.380 E(kin)=11059.786 temperature=397.510 | | Etotal =-17598.166 grad(E)=34.409 E(BOND)=4218.014 E(ANGL)=2935.273 | | E(DIHE)=1140.998 E(IMPR)=200.251 E(VDW )=1849.141 E(ELEC)=-30655.075 | | E(HARM)=2658.938 E(CDIH)=18.261 E(NCS )=0.000 E(NOE )=36.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6430.331 E(kin)=11160.680 temperature=401.136 | | Etotal =-17591.010 grad(E)=33.547 E(BOND)=4119.941 E(ANGL)=2800.269 | | E(DIHE)=1139.885 E(IMPR)=208.272 E(VDW )=1660.169 E(ELEC)=-30324.475 | | E(HARM)=2751.818 E(CDIH)=18.393 E(NCS )=0.000 E(NOE )=34.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.090 E(kin)=181.296 temperature=6.516 | | Etotal =196.559 grad(E)=0.840 E(BOND)=157.332 E(ANGL)=127.289 | | E(DIHE)=3.245 E(IMPR)=7.712 E(VDW )=122.246 E(ELEC)=143.615 | | E(HARM)=98.203 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=3.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7601.836 E(kin)=10687.442 temperature=384.127 | | Etotal =-18289.278 grad(E)=32.653 E(BOND)=3945.937 E(ANGL)=2678.945 | | E(DIHE)=1135.111 E(IMPR)=197.733 E(VDW )=1709.130 E(ELEC)=-30555.906 | | E(HARM)=2546.348 E(CDIH)=17.351 E(NCS )=0.000 E(NOE )=36.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1760.949 E(kin)=583.522 temperature=20.973 | | Etotal =1361.576 grad(E)=1.594 E(BOND)=291.201 E(ANGL)=218.030 | | E(DIHE)=5.951 E(IMPR)=15.199 E(VDW )=163.813 E(ELEC)=362.496 | | E(HARM)=762.052 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=3.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 898583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6495.820 E(kin)=11138.134 temperature=400.326 | | Etotal =-17633.955 grad(E)=33.320 E(BOND)=4075.828 E(ANGL)=2768.688 | | E(DIHE)=1133.346 E(IMPR)=207.066 E(VDW )=1689.478 E(ELEC)=-30304.786 | | E(HARM)=2749.575 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=32.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6557.806 E(kin)=11119.537 temperature=399.658 | | Etotal =-17677.343 grad(E)=33.443 E(BOND)=4101.165 E(ANGL)=2780.133 | | E(DIHE)=1135.741 E(IMPR)=203.712 E(VDW )=1758.798 E(ELEC)=-30389.373 | | E(HARM)=2676.539 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=40.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.384 E(kin)=159.552 temperature=5.735 | | Etotal =164.369 grad(E)=0.820 E(BOND)=115.126 E(ANGL)=113.562 | | E(DIHE)=3.154 E(IMPR)=6.681 E(VDW )=77.804 E(ELEC)=110.626 | | E(HARM)=41.305 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=3.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7253.826 E(kin)=10831.474 temperature=389.304 | | Etotal =-18085.300 grad(E)=32.916 E(BOND)=3997.679 E(ANGL)=2712.674 | | E(DIHE)=1135.321 E(IMPR)=199.726 E(VDW )=1725.686 E(ELEC)=-30500.395 | | E(HARM)=2589.745 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=37.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1519.774 E(kin)=526.284 temperature=18.916 | | Etotal =1152.452 grad(E)=1.434 E(BOND)=257.497 E(ANGL)=195.615 | | E(DIHE)=5.197 E(IMPR)=13.298 E(VDW )=143.024 E(ELEC)=312.801 | | E(HARM)=625.687 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=4.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6787.226 E(kin)=11445.939 temperature=411.389 | | Etotal =-18233.164 grad(E)=32.293 E(BOND)=3901.741 E(ANGL)=2589.991 | | E(DIHE)=1128.148 E(IMPR)=205.136 E(VDW )=1736.655 E(ELEC)=-30388.275 | | E(HARM)=2538.480 E(CDIH)=18.370 E(NCS )=0.000 E(NOE )=36.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6586.720 E(kin)=11185.359 temperature=402.023 | | Etotal =-17772.079 grad(E)=33.361 E(BOND)=4079.588 E(ANGL)=2749.890 | | E(DIHE)=1132.907 E(IMPR)=206.271 E(VDW )=1685.754 E(ELEC)=-30398.122 | | E(HARM)=2719.038 E(CDIH)=15.415 E(NCS )=0.000 E(NOE )=37.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.159 E(kin)=124.736 temperature=4.483 | | Etotal =167.076 grad(E)=0.615 E(BOND)=132.692 E(ANGL)=99.603 | | E(DIHE)=3.312 E(IMPR)=5.959 E(VDW )=36.555 E(ELEC)=95.788 | | E(HARM)=82.917 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=2.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7087.050 E(kin)=10919.945 temperature=392.484 | | Etotal =-18006.995 grad(E)=33.028 E(BOND)=4018.156 E(ANGL)=2721.978 | | E(DIHE)=1134.717 E(IMPR)=201.362 E(VDW )=1715.703 E(ELEC)=-30474.827 | | E(HARM)=2622.068 E(CDIH)=16.420 E(NCS )=0.000 E(NOE )=37.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1348.042 E(kin)=484.874 temperature=17.427 | | Etotal =1010.684 grad(E)=1.294 E(BOND)=235.347 E(ANGL)=177.310 | | E(DIHE)=4.908 E(IMPR)=12.228 E(VDW )=126.392 E(ELEC)=278.637 | | E(HARM)=546.320 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92075 -4.59365 -8.76926 velocity [A/ps] : 0.01630 -0.04919 0.03529 ang. mom. [amu A/ps] : 199408.60601-157376.19197-465827.25123 kin. ener. [Kcal/mol] : 2.19200 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92075 -4.59365 -8.76926 velocity [A/ps] : -0.02112 0.01827 0.06391 ang. mom. [amu A/ps] :-338532.18511 358626.51250-141864.24070 kin. ener. [Kcal/mol] : 2.71303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92075 -4.59365 -8.76926 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6845.262 E(kin)=13926.383 temperature=500.541 | | Etotal =-20771.644 grad(E)=31.804 E(BOND)=3901.741 E(ANGL)=2589.991 | | E(DIHE)=1128.148 E(IMPR)=205.136 E(VDW )=1736.655 E(ELEC)=-30388.275 | | E(HARM)=0.000 E(CDIH)=18.370 E(NCS )=0.000 E(NOE )=36.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-530.071 E(kin)=13598.297 temperature=488.749 | | Etotal =-14128.368 grad(E)=38.498 E(BOND)=5246.832 E(ANGL)=3475.180 | | E(DIHE)=1131.971 E(IMPR)=245.227 E(VDW )=1354.859 E(ELEC)=-29422.828 | | E(HARM)=3777.027 E(CDIH)=26.562 E(NCS )=0.000 E(NOE )=36.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3378.225 E(kin)=12872.315 temperature=462.656 | | Etotal =-16250.539 grad(E)=36.090 E(BOND)=4662.982 E(ANGL)=3199.621 | | E(DIHE)=1130.165 E(IMPR)=215.408 E(VDW )=1635.498 E(ELEC)=-30001.439 | | E(HARM)=2845.198 E(CDIH)=19.613 E(NCS )=0.000 E(NOE )=42.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2151.656 E(kin)=481.796 temperature=17.317 | | Etotal =1989.458 grad(E)=1.611 E(BOND)=331.418 E(ANGL)=239.555 | | E(DIHE)=1.716 E(IMPR)=12.736 E(VDW )=166.817 E(ELEC)=382.899 | | E(HARM)=1306.262 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=7.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 898252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-722.837 E(kin)=13822.684 temperature=496.814 | | Etotal =-14545.521 grad(E)=38.344 E(BOND)=5220.067 E(ANGL)=3501.062 | | E(DIHE)=1130.505 E(IMPR)=233.541 E(VDW )=1796.531 E(ELEC)=-29820.808 | | E(HARM)=3327.566 E(CDIH)=27.301 E(NCS )=0.000 E(NOE )=38.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-629.303 E(kin)=13948.858 temperature=501.349 | | Etotal =-14578.161 grad(E)=37.980 E(BOND)=5088.736 E(ANGL)=3459.041 | | E(DIHE)=1128.348 E(IMPR)=227.284 E(VDW )=1569.837 E(ELEC)=-29470.015 | | E(HARM)=3351.548 E(CDIH)=20.496 E(NCS )=0.000 E(NOE )=46.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.125 E(kin)=145.408 temperature=5.226 | | Etotal =167.647 grad(E)=0.545 E(BOND)=140.905 E(ANGL)=93.594 | | E(DIHE)=6.150 E(IMPR)=9.018 E(VDW )=149.157 E(ELEC)=129.929 | | E(HARM)=146.046 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=4.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2003.764 E(kin)=13410.586 temperature=482.002 | | Etotal =-15414.350 grad(E)=37.035 E(BOND)=4875.859 E(ANGL)=3329.331 | | E(DIHE)=1129.256 E(IMPR)=221.346 E(VDW )=1602.668 E(ELEC)=-29735.727 | | E(HARM)=3098.373 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=44.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2051.651 E(kin)=645.269 temperature=23.192 | | Etotal =1640.804 grad(E)=1.530 E(BOND)=331.908 E(ANGL)=223.379 | | E(DIHE)=4.605 E(IMPR)=12.531 E(VDW )=161.604 E(ELEC)=390.320 | | E(HARM)=963.287 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 898342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-889.731 E(kin)=13929.544 temperature=500.655 | | Etotal =-14819.274 grad(E)=37.702 E(BOND)=4896.427 E(ANGL)=3508.262 | | E(DIHE)=1132.023 E(IMPR)=229.454 E(VDW )=1587.755 E(ELEC)=-29605.713 | | E(HARM)=3364.036 E(CDIH)=19.394 E(NCS )=0.000 E(NOE )=49.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-858.059 E(kin)=13940.521 temperature=501.049 | | Etotal =-14798.580 grad(E)=37.772 E(BOND)=5031.537 E(ANGL)=3443.800 | | E(DIHE)=1124.577 E(IMPR)=233.908 E(VDW )=1705.903 E(ELEC)=-29721.025 | | E(HARM)=3317.184 E(CDIH)=19.673 E(NCS )=0.000 E(NOE )=45.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.277 E(kin)=126.364 temperature=4.542 | | Etotal =128.665 grad(E)=0.443 E(BOND)=149.854 E(ANGL)=76.654 | | E(DIHE)=4.963 E(IMPR)=3.399 E(VDW )=96.103 E(ELEC)=111.711 | | E(HARM)=29.002 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1621.862 E(kin)=13587.231 temperature=488.351 | | Etotal =-15209.094 grad(E)=37.280 E(BOND)=4927.752 E(ANGL)=3367.487 | | E(DIHE)=1127.697 E(IMPR)=225.534 E(VDW )=1637.079 E(ELEC)=-29730.826 | | E(HARM)=3171.310 E(CDIH)=19.928 E(NCS )=0.000 E(NOE )=44.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1760.574 E(kin)=587.631 temperature=21.121 | | Etotal =1372.808 grad(E)=1.321 E(BOND)=293.791 E(ANGL)=195.284 | | E(DIHE)=5.217 E(IMPR)=11.983 E(VDW )=151.187 E(ELEC)=325.229 | | E(HARM)=793.433 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-999.900 E(kin)=14029.000 temperature=504.229 | | Etotal =-15028.900 grad(E)=37.314 E(BOND)=4972.176 E(ANGL)=3440.436 | | E(DIHE)=1150.340 E(IMPR)=223.080 E(VDW )=1643.773 E(ELEC)=-29713.441 | | E(HARM)=3186.157 E(CDIH)=19.845 E(NCS )=0.000 E(NOE )=48.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-931.388 E(kin)=13930.919 temperature=500.704 | | Etotal =-14862.306 grad(E)=37.676 E(BOND)=5021.777 E(ANGL)=3429.363 | | E(DIHE)=1135.389 E(IMPR)=220.983 E(VDW )=1617.286 E(ELEC)=-29653.052 | | E(HARM)=3298.545 E(CDIH)=21.752 E(NCS )=0.000 E(NOE )=45.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.099 E(kin)=73.771 temperature=2.651 | | Etotal =79.733 grad(E)=0.231 E(BOND)=121.494 E(ANGL)=54.747 | | E(DIHE)=10.666 E(IMPR)=3.994 E(VDW )=20.441 E(ELEC)=105.310 | | E(HARM)=45.414 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=3.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1449.244 E(kin)=13673.153 temperature=491.439 | | Etotal =-15122.397 grad(E)=37.379 E(BOND)=4951.258 E(ANGL)=3382.956 | | E(DIHE)=1129.620 E(IMPR)=224.396 E(VDW )=1632.131 E(ELEC)=-29711.383 | | E(HARM)=3203.119 E(CDIH)=20.384 E(NCS )=0.000 E(NOE )=45.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1553.808 E(kin)=531.499 temperature=19.103 | | Etotal =1198.996 grad(E)=1.163 E(BOND)=264.731 E(ANGL)=173.404 | | E(DIHE)=7.743 E(IMPR)=10.750 E(VDW )=131.609 E(ELEC)=288.509 | | E(HARM)=689.712 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=5.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.01676 0.01370 0.03661 ang. mom. [amu A/ps] : -75596.48353 238864.60795 -44239.22866 kin. ener. [Kcal/mol] : 1.00889 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9334 SELRPN: 0 atoms have been selected out of 9334 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.03941 -0.00008 -0.01620 ang. mom. [amu A/ps] :-224104.32028-208327.88194-180132.80774 kin. ener. [Kcal/mol] : 1.01284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 897412 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1951.644 E(kin)=13962.732 temperature=501.847 | | Etotal =-15914.377 grad(E)=36.875 E(BOND)=4972.176 E(ANGL)=3440.436 | | E(DIHE)=3451.020 E(IMPR)=223.080 E(VDW )=1643.773 E(ELEC)=-29713.441 | | E(HARM)=0.000 E(CDIH)=19.845 E(NCS )=0.000 E(NOE )=48.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 897251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1636.564 E(kin)=14025.846 temperature=504.116 | | Etotal =-15662.411 grad(E)=36.904 E(BOND)=4659.146 E(ANGL)=3811.460 | | E(DIHE)=2906.667 E(IMPR)=288.911 E(VDW )=1276.887 E(ELEC)=-28698.328 | | E(HARM)=0.000 E(CDIH)=20.715 E(NCS )=0.000 E(NOE )=72.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.684 E(kin)=13873.185 temperature=498.629 | | Etotal =-15664.869 grad(E)=36.810 E(BOND)=4789.017 E(ANGL)=3628.584 | | E(DIHE)=3128.321 E(IMPR)=260.610 E(VDW )=1653.760 E(ELEC)=-29208.725 | | E(HARM)=0.000 E(CDIH)=24.272 E(NCS )=0.000 E(NOE )=59.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.140 E(kin)=147.747 temperature=5.310 | | Etotal =228.141 grad(E)=0.311 E(BOND)=112.877 E(ANGL)=102.704 | | E(DIHE)=153.452 E(IMPR)=16.814 E(VDW )=174.818 E(ELEC)=358.313 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=7.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 899124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2067.587 E(kin)=13945.265 temperature=501.220 | | Etotal =-16012.852 grad(E)=36.858 E(BOND)=4552.564 E(ANGL)=3889.622 | | E(DIHE)=2710.258 E(IMPR)=296.059 E(VDW )=1090.446 E(ELEC)=-28664.999 | | E(HARM)=0.000 E(CDIH)=27.221 E(NCS )=0.000 E(NOE )=85.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1952.842 E(kin)=13965.173 temperature=501.935 | | Etotal =-15918.015 grad(E)=36.688 E(BOND)=4713.775 E(ANGL)=3753.357 | | E(DIHE)=2781.866 E(IMPR)=286.441 E(VDW )=1110.952 E(ELEC)=-28657.226 | | E(HARM)=0.000 E(CDIH)=23.223 E(NCS )=0.000 E(NOE )=69.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.669 E(kin)=107.184 temperature=3.852 | | Etotal =131.788 grad(E)=0.271 E(BOND)=113.524 E(ANGL)=51.387 | | E(DIHE)=60.833 E(IMPR)=7.773 E(VDW )=79.598 E(ELEC)=89.655 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=12.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1872.263 E(kin)=13919.179 temperature=500.282 | | Etotal =-15791.442 grad(E)=36.749 E(BOND)=4751.396 E(ANGL)=3690.970 | | E(DIHE)=2955.093 E(IMPR)=273.526 E(VDW )=1382.356 E(ELEC)=-28932.976 | | E(HARM)=0.000 E(CDIH)=23.747 E(NCS )=0.000 E(NOE )=64.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.196 E(kin)=137.019 temperature=4.925 | | Etotal =225.231 grad(E)=0.298 E(BOND)=119.289 E(ANGL)=102.403 | | E(DIHE)=208.882 E(IMPR)=18.395 E(VDW )=303.494 E(ELEC)=379.804 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=11.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 904921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2393.456 E(kin)=13986.874 temperature=502.715 | | Etotal =-16380.330 grad(E)=36.715 E(BOND)=4591.582 E(ANGL)=3851.582 | | E(DIHE)=2696.621 E(IMPR)=323.750 E(VDW )=1159.162 E(ELEC)=-29078.590 | | E(HARM)=0.000 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=61.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2278.509 E(kin)=13952.905 temperature=501.494 | | Etotal =-16231.414 grad(E)=36.542 E(BOND)=4674.104 E(ANGL)=3782.099 | | E(DIHE)=2689.479 E(IMPR)=310.499 E(VDW )=1108.458 E(ELEC)=-28896.561 | | E(HARM)=0.000 E(CDIH)=23.866 E(NCS )=0.000 E(NOE )=76.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.393 E(kin)=104.812 temperature=3.767 | | Etotal =144.087 grad(E)=0.301 E(BOND)=111.692 E(ANGL)=63.465 | | E(DIHE)=12.053 E(IMPR)=6.537 E(VDW )=35.164 E(ELEC)=114.729 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=11.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2007.678 E(kin)=13930.421 temperature=500.686 | | Etotal =-15938.099 grad(E)=36.680 E(BOND)=4725.632 E(ANGL)=3721.346 | | E(DIHE)=2866.555 E(IMPR)=285.850 E(VDW )=1291.057 E(ELEC)=-28920.837 | | E(HARM)=0.000 E(CDIH)=23.787 E(NCS )=0.000 E(NOE )=68.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.119 E(kin)=128.183 temperature=4.607 | | Etotal =289.407 grad(E)=0.314 E(BOND)=122.362 E(ANGL)=100.891 | | E(DIHE)=211.694 E(IMPR)=23.315 E(VDW )=280.159 E(ELEC)=317.568 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=13.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 915073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2993.955 E(kin)=14031.811 temperature=504.330 | | Etotal =-17025.766 grad(E)=35.852 E(BOND)=4537.163 E(ANGL)=3728.562 | | E(DIHE)=2700.543 E(IMPR)=320.951 E(VDW )=1310.990 E(ELEC)=-29730.967 | | E(HARM)=0.000 E(CDIH)=20.214 E(NCS )=0.000 E(NOE )=86.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2725.071 E(kin)=13983.603 temperature=502.598 | | Etotal =-16708.673 grad(E)=36.266 E(BOND)=4615.390 E(ANGL)=3783.446 | | E(DIHE)=2696.194 E(IMPR)=323.899 E(VDW )=1198.300 E(ELEC)=-29428.090 | | E(HARM)=0.000 E(CDIH)=28.688 E(NCS )=0.000 E(NOE )=73.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=201.162 E(kin)=86.243 temperature=3.100 | | Etotal =211.980 grad(E)=0.333 E(BOND)=102.350 E(ANGL)=65.286 | | E(DIHE)=8.810 E(IMPR)=6.396 E(VDW )=45.447 E(ELEC)=180.271 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=6.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2187.026 E(kin)=13943.716 temperature=501.164 | | Etotal =-16130.743 grad(E)=36.577 E(BOND)=4698.072 E(ANGL)=3736.871 | | E(DIHE)=2823.965 E(IMPR)=295.362 E(VDW )=1267.867 E(ELEC)=-29047.651 | | E(HARM)=0.000 E(CDIH)=25.012 E(NCS )=0.000 E(NOE )=69.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=392.794 E(kin)=121.296 temperature=4.360 | | Etotal =430.564 grad(E)=0.366 E(BOND)=126.992 E(ANGL)=97.071 | | E(DIHE)=197.666 E(IMPR)=26.256 E(VDW )=246.974 E(ELEC)=363.327 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=12.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3349.705 E(kin)=13982.863 temperature=502.571 | | Etotal =-17332.568 grad(E)=35.488 E(BOND)=4529.145 E(ANGL)=3725.695 | | E(DIHE)=2651.761 E(IMPR)=335.627 E(VDW )=1280.751 E(ELEC)=-29970.496 | | E(HARM)=0.000 E(CDIH)=34.796 E(NCS )=0.000 E(NOE )=80.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3166.283 E(kin)=13952.673 temperature=501.486 | | Etotal =-17118.955 grad(E)=36.029 E(BOND)=4568.157 E(ANGL)=3723.634 | | E(DIHE)=2704.374 E(IMPR)=330.208 E(VDW )=1276.476 E(ELEC)=-29819.375 | | E(HARM)=0.000 E(CDIH)=26.415 E(NCS )=0.000 E(NOE )=71.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.986 E(kin)=73.763 temperature=2.651 | | Etotal =104.510 grad(E)=0.249 E(BOND)=90.415 E(ANGL)=51.135 | | E(DIHE)=16.537 E(IMPR)=7.542 E(VDW )=42.458 E(ELEC)=100.532 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=7.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2382.878 E(kin)=13945.508 temperature=501.228 | | Etotal =-16328.385 grad(E)=36.467 E(BOND)=4672.089 E(ANGL)=3734.224 | | E(DIHE)=2800.047 E(IMPR)=302.332 E(VDW )=1269.589 E(ELEC)=-29201.995 | | E(HARM)=0.000 E(CDIH)=25.293 E(NCS )=0.000 E(NOE )=70.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=527.214 E(kin)=113.452 temperature=4.078 | | Etotal =553.844 grad(E)=0.409 E(BOND)=131.290 E(ANGL)=89.940 | | E(DIHE)=183.304 E(IMPR)=27.516 E(VDW )=221.742 E(ELEC)=450.462 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=11.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3558.336 E(kin)=14008.416 temperature=503.489 | | Etotal =-17566.752 grad(E)=35.311 E(BOND)=4486.806 E(ANGL)=3646.954 | | E(DIHE)=2655.676 E(IMPR)=334.440 E(VDW )=1398.403 E(ELEC)=-30186.876 | | E(HARM)=0.000 E(CDIH)=30.650 E(NCS )=0.000 E(NOE )=67.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3449.310 E(kin)=13937.545 temperature=500.942 | | Etotal =-17386.855 grad(E)=35.821 E(BOND)=4538.749 E(ANGL)=3725.201 | | E(DIHE)=2652.201 E(IMPR)=337.449 E(VDW )=1341.621 E(ELEC)=-30086.778 | | E(HARM)=0.000 E(CDIH)=25.519 E(NCS )=0.000 E(NOE )=79.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.071 E(kin)=53.459 temperature=1.921 | | Etotal =84.131 grad(E)=0.218 E(BOND)=88.225 E(ANGL)=52.278 | | E(DIHE)=6.261 E(IMPR)=4.954 E(VDW )=66.492 E(ELEC)=121.243 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2560.616 E(kin)=13944.181 temperature=501.181 | | Etotal =-16504.797 grad(E)=36.359 E(BOND)=4649.866 E(ANGL)=3732.720 | | E(DIHE)=2775.406 E(IMPR)=308.184 E(VDW )=1281.594 E(ELEC)=-29349.459 | | E(HARM)=0.000 E(CDIH)=25.330 E(NCS )=0.000 E(NOE )=71.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=624.732 E(kin)=105.883 temperature=3.806 | | Etotal =642.187 grad(E)=0.453 E(BOND)=134.651 E(ANGL)=84.899 | | E(DIHE)=176.190 E(IMPR)=28.396 E(VDW )=205.990 E(ELEC)=529.409 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=11.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3672.396 E(kin)=13902.156 temperature=499.670 | | Etotal =-17574.551 grad(E)=35.277 E(BOND)=4492.603 E(ANGL)=3770.434 | | E(DIHE)=2610.392 E(IMPR)=370.683 E(VDW )=1317.359 E(ELEC)=-30217.393 | | E(HARM)=0.000 E(CDIH)=24.965 E(NCS )=0.000 E(NOE )=56.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3622.755 E(kin)=13922.514 temperature=500.402 | | Etotal =-17545.269 grad(E)=35.700 E(BOND)=4511.353 E(ANGL)=3708.919 | | E(DIHE)=2649.950 E(IMPR)=344.453 E(VDW )=1375.546 E(ELEC)=-30236.430 | | E(HARM)=0.000 E(CDIH)=26.870 E(NCS )=0.000 E(NOE )=74.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.656 E(kin)=57.203 temperature=2.056 | | Etotal =70.976 grad(E)=0.251 E(BOND)=94.162 E(ANGL)=58.034 | | E(DIHE)=21.706 E(IMPR)=8.819 E(VDW )=25.996 E(ELEC)=71.910 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=10.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2712.351 E(kin)=13941.085 temperature=501.069 | | Etotal =-16653.436 grad(E)=36.265 E(BOND)=4630.078 E(ANGL)=3729.320 | | E(DIHE)=2757.484 E(IMPR)=313.366 E(VDW )=1295.016 E(ELEC)=-29476.169 | | E(HARM)=0.000 E(CDIH)=25.550 E(NCS )=0.000 E(NOE )=71.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=687.739 E(kin)=100.670 temperature=3.618 | | Etotal =697.689 grad(E)=0.488 E(BOND)=138.408 E(ANGL)=82.028 | | E(DIHE)=169.123 E(IMPR)=29.382 E(VDW )=193.772 E(ELEC)=580.781 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=11.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 970186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3921.654 E(kin)=13956.153 temperature=501.611 | | Etotal =-17877.806 grad(E)=35.088 E(BOND)=4423.492 E(ANGL)=3774.944 | | E(DIHE)=2572.388 E(IMPR)=371.442 E(VDW )=1247.774 E(ELEC)=-30356.124 | | E(HARM)=0.000 E(CDIH)=19.414 E(NCS )=0.000 E(NOE )=68.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3797.627 E(kin)=13944.089 temperature=501.177 | | Etotal =-17741.716 grad(E)=35.564 E(BOND)=4494.559 E(ANGL)=3741.104 | | E(DIHE)=2588.307 E(IMPR)=380.897 E(VDW )=1316.810 E(ELEC)=-30354.902 | | E(HARM)=0.000 E(CDIH)=25.118 E(NCS )=0.000 E(NOE )=66.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.994 E(kin)=73.315 temperature=2.635 | | Etotal =135.789 grad(E)=0.234 E(BOND)=102.741 E(ANGL)=60.854 | | E(DIHE)=18.288 E(IMPR)=9.425 E(VDW )=41.323 E(ELEC)=82.625 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=9.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-2848.010 E(kin)=13941.461 temperature=501.083 | | Etotal =-16789.471 grad(E)=36.177 E(BOND)=4613.138 E(ANGL)=3730.793 | | E(DIHE)=2736.337 E(IMPR)=321.807 E(VDW )=1297.740 E(ELEC)=-29586.011 | | E(HARM)=0.000 E(CDIH)=25.496 E(NCS )=0.000 E(NOE )=71.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=737.955 E(kin)=97.676 temperature=3.511 | | Etotal =746.838 grad(E)=0.519 E(BOND)=141.740 E(ANGL)=79.785 | | E(DIHE)=167.927 E(IMPR)=35.571 E(VDW )=181.988 E(ELEC)=616.808 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=11.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-4049.332 E(kin)=13968.713 temperature=502.062 | | Etotal =-18018.044 grad(E)=34.889 E(BOND)=4478.057 E(ANGL)=3611.100 | | E(DIHE)=2559.340 E(IMPR)=336.322 E(VDW )=1355.289 E(ELEC)=-30479.216 | | E(HARM)=0.000 E(CDIH)=31.671 E(NCS )=0.000 E(NOE )=89.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3921.908 E(kin)=13926.743 temperature=500.554 | | Etotal =-17848.651 grad(E)=35.466 E(BOND)=4468.923 E(ANGL)=3714.495 | | E(DIHE)=2581.789 E(IMPR)=352.869 E(VDW )=1246.352 E(ELEC)=-30322.796 | | E(HARM)=0.000 E(CDIH)=28.317 E(NCS )=0.000 E(NOE )=81.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.237 E(kin)=54.557 temperature=1.961 | | Etotal =84.247 grad(E)=0.201 E(BOND)=75.654 E(ANGL)=57.027 | | E(DIHE)=11.559 E(IMPR)=13.094 E(VDW )=35.732 E(ELEC)=74.409 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=6.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-2967.332 E(kin)=13939.825 temperature=501.024 | | Etotal =-16907.157 grad(E)=36.098 E(BOND)=4597.114 E(ANGL)=3728.982 | | E(DIHE)=2719.165 E(IMPR)=325.258 E(VDW )=1292.030 E(ELEC)=-29667.876 | | E(HARM)=0.000 E(CDIH)=25.810 E(NCS )=0.000 E(NOE )=72.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=773.482 E(kin)=93.982 temperature=3.378 | | Etotal =779.348 grad(E)=0.542 E(BOND)=143.346 E(ANGL)=77.756 | | E(DIHE)=165.651 E(IMPR)=35.200 E(VDW )=172.749 E(ELEC)=626.427 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=11.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 999487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4219.479 E(kin)=13871.552 temperature=498.570 | | Etotal =-18091.031 grad(E)=35.280 E(BOND)=4576.958 E(ANGL)=3720.197 | | E(DIHE)=2570.485 E(IMPR)=329.963 E(VDW )=1279.914 E(ELEC)=-30689.865 | | E(HARM)=0.000 E(CDIH)=24.494 E(NCS )=0.000 E(NOE )=96.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4152.917 E(kin)=13931.529 temperature=500.726 | | Etotal =-18084.446 grad(E)=35.329 E(BOND)=4445.307 E(ANGL)=3682.470 | | E(DIHE)=2571.675 E(IMPR)=340.629 E(VDW )=1305.720 E(ELEC)=-30529.843 | | E(HARM)=0.000 E(CDIH)=29.070 E(NCS )=0.000 E(NOE )=70.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.953 E(kin)=81.640 temperature=2.934 | | Etotal =101.545 grad(E)=0.349 E(BOND)=91.205 E(ANGL)=52.111 | | E(DIHE)=11.782 E(IMPR)=9.810 E(VDW )=40.646 E(ELEC)=69.755 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=12.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3085.891 E(kin)=13938.996 temperature=500.994 | | Etotal =-17024.886 grad(E)=36.021 E(BOND)=4581.933 E(ANGL)=3724.331 | | E(DIHE)=2704.416 E(IMPR)=326.795 E(VDW )=1293.399 E(ELEC)=-29754.073 | | E(HARM)=0.000 E(CDIH)=26.136 E(NCS )=0.000 E(NOE )=72.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=815.746 E(kin)=92.855 temperature=3.337 | | Etotal =820.010 grad(E)=0.574 E(BOND)=146.285 E(ANGL)=76.861 | | E(DIHE)=163.303 E(IMPR)=33.853 E(VDW )=164.439 E(ELEC)=648.479 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=11.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4342.356 E(kin)=13903.755 temperature=499.728 | | Etotal =-18246.112 grad(E)=35.211 E(BOND)=4545.810 E(ANGL)=3670.623 | | E(DIHE)=2537.928 E(IMPR)=353.445 E(VDW )=1214.723 E(ELEC)=-30667.164 | | E(HARM)=0.000 E(CDIH)=22.889 E(NCS )=0.000 E(NOE )=75.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4218.397 E(kin)=13929.099 temperature=500.639 | | Etotal =-18147.496 grad(E)=35.270 E(BOND)=4430.363 E(ANGL)=3708.835 | | E(DIHE)=2571.516 E(IMPR)=345.616 E(VDW )=1297.625 E(ELEC)=-30605.336 | | E(HARM)=0.000 E(CDIH)=28.931 E(NCS )=0.000 E(NOE )=74.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.232 E(kin)=59.986 temperature=2.156 | | Etotal =83.434 grad(E)=0.258 E(BOND)=66.486 E(ANGL)=56.836 | | E(DIHE)=11.764 E(IMPR)=7.519 E(VDW )=29.609 E(ELEC)=60.347 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=9.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3188.846 E(kin)=13938.096 temperature=500.962 | | Etotal =-17126.942 grad(E)=35.953 E(BOND)=4568.154 E(ANGL)=3722.922 | | E(DIHE)=2692.334 E(IMPR)=328.506 E(VDW )=1293.784 E(ELEC)=-29831.460 | | E(HARM)=0.000 E(CDIH)=26.390 E(NCS )=0.000 E(NOE )=72.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=843.254 E(kin)=90.407 temperature=3.249 | | Etotal =846.211 grad(E)=0.594 E(BOND)=147.493 E(ANGL)=75.393 | | E(DIHE)=160.361 E(IMPR)=32.807 E(VDW )=157.045 E(ELEC)=665.218 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=11.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4399.662 E(kin)=13919.337 temperature=500.288 | | Etotal =-18318.999 grad(E)=35.355 E(BOND)=4520.571 E(ANGL)=3750.617 | | E(DIHE)=2558.841 E(IMPR)=338.245 E(VDW )=1045.688 E(ELEC)=-30595.604 | | E(HARM)=0.000 E(CDIH)=11.486 E(NCS )=0.000 E(NOE )=51.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4368.236 E(kin)=13918.804 temperature=500.269 | | Etotal =-18287.041 grad(E)=35.169 E(BOND)=4420.542 E(ANGL)=3678.143 | | E(DIHE)=2542.000 E(IMPR)=339.743 E(VDW )=1122.575 E(ELEC)=-30486.942 | | E(HARM)=0.000 E(CDIH)=21.959 E(NCS )=0.000 E(NOE )=74.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.776 E(kin)=65.066 temperature=2.339 | | Etotal =72.226 grad(E)=0.156 E(BOND)=86.351 E(ANGL)=52.594 | | E(DIHE)=8.813 E(IMPR)=6.889 E(VDW )=80.597 E(ELEC)=95.657 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=8.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3287.128 E(kin)=13936.488 temperature=500.904 | | Etotal =-17223.617 grad(E)=35.888 E(BOND)=4555.853 E(ANGL)=3719.190 | | E(DIHE)=2679.806 E(IMPR)=329.443 E(VDW )=1279.516 E(ELEC)=-29886.084 | | E(HARM)=0.000 E(CDIH)=26.021 E(NCS )=0.000 E(NOE )=72.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=870.754 E(kin)=88.733 temperature=3.189 | | Etotal =871.574 grad(E)=0.610 E(BOND)=149.088 E(ANGL)=74.794 | | E(DIHE)=159.077 E(IMPR)=31.626 E(VDW )=159.337 E(ELEC)=662.738 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=11.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4430.184 E(kin)=13861.898 temperature=498.223 | | Etotal =-18292.083 grad(E)=35.282 E(BOND)=4533.555 E(ANGL)=3632.274 | | E(DIHE)=2555.253 E(IMPR)=349.649 E(VDW )=1259.682 E(ELEC)=-30704.066 | | E(HARM)=0.000 E(CDIH)=22.283 E(NCS )=0.000 E(NOE )=59.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4455.765 E(kin)=13914.472 temperature=500.113 | | Etotal =-18370.237 grad(E)=35.078 E(BOND)=4393.837 E(ANGL)=3675.019 | | E(DIHE)=2561.361 E(IMPR)=360.466 E(VDW )=1174.471 E(ELEC)=-30628.175 | | E(HARM)=0.000 E(CDIH)=25.249 E(NCS )=0.000 E(NOE )=67.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.342 E(kin)=60.137 temperature=2.161 | | Etotal =64.118 grad(E)=0.201 E(BOND)=80.311 E(ANGL)=56.618 | | E(DIHE)=9.658 E(IMPR)=9.118 E(VDW )=41.301 E(ELEC)=78.049 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=10.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3377.023 E(kin)=13934.795 temperature=500.843 | | Etotal =-17311.818 grad(E)=35.825 E(BOND)=4543.390 E(ANGL)=3715.793 | | E(DIHE)=2670.695 E(IMPR)=331.829 E(VDW )=1271.436 E(ELEC)=-29943.168 | | E(HARM)=0.000 E(CDIH)=25.961 E(NCS )=0.000 E(NOE )=72.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=892.714 E(kin)=87.066 temperature=3.129 | | Etotal =891.560 grad(E)=0.627 E(BOND)=151.253 E(ANGL)=74.491 | | E(DIHE)=156.084 E(IMPR)=31.591 E(VDW )=156.045 E(ELEC)=667.089 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=11.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4461.922 E(kin)=13880.573 temperature=498.895 | | Etotal =-18342.496 grad(E)=35.237 E(BOND)=4421.484 E(ANGL)=3658.460 | | E(DIHE)=2578.511 E(IMPR)=340.756 E(VDW )=1026.769 E(ELEC)=-30485.448 | | E(HARM)=0.000 E(CDIH)=35.846 E(NCS )=0.000 E(NOE )=81.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4460.152 E(kin)=13915.069 temperature=500.134 | | Etotal =-18375.221 grad(E)=35.063 E(BOND)=4400.654 E(ANGL)=3683.181 | | E(DIHE)=2566.576 E(IMPR)=355.980 E(VDW )=1158.803 E(ELEC)=-30638.645 | | E(HARM)=0.000 E(CDIH)=31.033 E(NCS )=0.000 E(NOE )=67.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.514 E(kin)=57.888 temperature=2.081 | | Etotal =59.126 grad(E)=0.140 E(BOND)=84.600 E(ANGL)=33.992 | | E(DIHE)=8.438 E(IMPR)=16.310 E(VDW )=63.736 E(ELEC)=81.635 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=7.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3454.390 E(kin)=13933.386 temperature=500.793 | | Etotal =-17387.775 grad(E)=35.771 E(BOND)=4533.195 E(ANGL)=3713.463 | | E(DIHE)=2663.258 E(IMPR)=333.554 E(VDW )=1263.391 E(ELEC)=-29992.845 | | E(HARM)=0.000 E(CDIH)=26.324 E(NCS )=0.000 E(NOE )=71.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=904.369 E(kin)=85.465 temperature=3.072 | | Etotal =901.862 grad(E)=0.637 E(BOND)=152.006 E(ANGL)=72.840 | | E(DIHE)=152.795 E(IMPR)=31.375 E(VDW )=154.086 E(ELEC)=667.666 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=10.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4459.971 E(kin)=13897.294 temperature=499.495 | | Etotal =-18357.265 grad(E)=35.299 E(BOND)=4409.383 E(ANGL)=3676.965 | | E(DIHE)=2581.318 E(IMPR)=365.760 E(VDW )=1155.678 E(ELEC)=-30642.117 | | E(HARM)=0.000 E(CDIH)=37.430 E(NCS )=0.000 E(NOE )=58.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4493.832 E(kin)=13911.762 temperature=500.016 | | Etotal =-18405.594 grad(E)=35.030 E(BOND)=4388.925 E(ANGL)=3662.224 | | E(DIHE)=2589.413 E(IMPR)=338.893 E(VDW )=1069.338 E(ELEC)=-30551.940 | | E(HARM)=0.000 E(CDIH)=23.917 E(NCS )=0.000 E(NOE )=73.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.277 E(kin)=46.427 temperature=1.669 | | Etotal =51.385 grad(E)=0.180 E(BOND)=79.751 E(ANGL)=53.757 | | E(DIHE)=6.434 E(IMPR)=11.857 E(VDW )=36.310 E(ELEC)=89.511 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=10.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3523.686 E(kin)=13931.944 temperature=500.741 | | Etotal =-17455.630 grad(E)=35.722 E(BOND)=4523.577 E(ANGL)=3710.047 | | E(DIHE)=2658.335 E(IMPR)=333.910 E(VDW )=1250.454 E(ELEC)=-30030.118 | | E(HARM)=0.000 E(CDIH)=26.163 E(NCS )=0.000 E(NOE )=72.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=911.388 E(kin)=83.607 temperature=3.005 | | Etotal =907.616 grad(E)=0.644 E(BOND)=152.593 E(ANGL)=72.855 | | E(DIHE)=148.768 E(IMPR)=30.494 E(VDW )=156.814 E(ELEC)=660.336 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=10.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1065107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4472.210 E(kin)=13930.006 temperature=500.671 | | Etotal =-18402.217 grad(E)=34.984 E(BOND)=4315.100 E(ANGL)=3649.732 | | E(DIHE)=2532.141 E(IMPR)=369.867 E(VDW )=1123.241 E(ELEC)=-30484.330 | | E(HARM)=0.000 E(CDIH)=23.674 E(NCS )=0.000 E(NOE )=68.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4544.036 E(kin)=13911.865 temperature=500.019 | | Etotal =-18455.902 grad(E)=35.013 E(BOND)=4381.955 E(ANGL)=3652.921 | | E(DIHE)=2560.087 E(IMPR)=352.302 E(VDW )=1149.001 E(ELEC)=-30650.178 | | E(HARM)=0.000 E(CDIH)=26.957 E(NCS )=0.000 E(NOE )=71.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.805 E(kin)=53.647 temperature=1.928 | | Etotal =64.973 grad(E)=0.169 E(BOND)=67.221 E(ANGL)=35.808 | | E(DIHE)=20.395 E(IMPR)=13.081 E(VDW )=53.159 E(ELEC)=112.610 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=5.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3587.458 E(kin)=13930.689 temperature=500.696 | | Etotal =-17518.147 grad(E)=35.677 E(BOND)=4514.726 E(ANGL)=3706.477 | | E(DIHE)=2652.194 E(IMPR)=335.060 E(VDW )=1244.113 E(ELEC)=-30068.871 | | E(HARM)=0.000 E(CDIH)=26.213 E(NCS )=0.000 E(NOE )=71.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=916.423 E(kin)=82.199 temperature=2.954 | | Etotal =911.686 grad(E)=0.648 E(BOND)=152.601 E(ANGL)=72.440 | | E(DIHE)=146.083 E(IMPR)=30.038 E(VDW )=154.381 E(ELEC)=657.352 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=10.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4526.637 E(kin)=13892.883 temperature=499.337 | | Etotal =-18419.520 grad(E)=35.169 E(BOND)=4330.152 E(ANGL)=3705.015 | | E(DIHE)=2551.905 E(IMPR)=342.054 E(VDW )=1092.760 E(ELEC)=-30534.919 | | E(HARM)=0.000 E(CDIH)=35.338 E(NCS )=0.000 E(NOE )=58.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4513.586 E(kin)=13918.694 temperature=500.265 | | Etotal =-18432.280 grad(E)=34.996 E(BOND)=4374.720 E(ANGL)=3687.352 | | E(DIHE)=2539.480 E(IMPR)=337.289 E(VDW )=1051.027 E(ELEC)=-30525.627 | | E(HARM)=0.000 E(CDIH)=28.665 E(NCS )=0.000 E(NOE )=74.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.633 E(kin)=53.366 temperature=1.918 | | Etotal =58.767 grad(E)=0.120 E(BOND)=72.041 E(ANGL)=56.238 | | E(DIHE)=11.622 E(IMPR)=12.098 E(VDW )=41.160 E(ELEC)=60.229 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=7.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3641.936 E(kin)=13929.984 temperature=500.670 | | Etotal =-17571.920 grad(E)=35.637 E(BOND)=4506.490 E(ANGL)=3705.352 | | E(DIHE)=2645.564 E(IMPR)=335.191 E(VDW )=1232.755 E(ELEC)=-30095.739 | | E(HARM)=0.000 E(CDIH)=26.357 E(NCS )=0.000 E(NOE )=72.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=915.425 E(kin)=80.838 temperature=2.905 | | Etotal =910.354 grad(E)=0.649 E(BOND)=152.668 E(ANGL)=71.730 | | E(DIHE)=144.209 E(IMPR)=29.294 E(VDW )=156.828 E(ELEC)=646.882 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=10.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1075772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4571.781 E(kin)=13913.519 temperature=500.079 | | Etotal =-18485.300 grad(E)=35.089 E(BOND)=4289.411 E(ANGL)=3627.989 | | E(DIHE)=2522.844 E(IMPR)=321.323 E(VDW )=888.934 E(ELEC)=-30230.589 | | E(HARM)=0.000 E(CDIH)=16.771 E(NCS )=0.000 E(NOE )=78.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4573.116 E(kin)=13917.914 temperature=500.237 | | Etotal =-18491.030 grad(E)=34.982 E(BOND)=4369.617 E(ANGL)=3670.390 | | E(DIHE)=2532.490 E(IMPR)=332.569 E(VDW )=961.783 E(ELEC)=-30460.212 | | E(HARM)=0.000 E(CDIH)=25.090 E(NCS )=0.000 E(NOE )=77.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.198 E(kin)=55.815 temperature=2.006 | | Etotal =64.366 grad(E)=0.287 E(BOND)=73.085 E(ANGL)=37.287 | | E(DIHE)=10.555 E(IMPR)=10.220 E(VDW )=108.991 E(ELEC)=110.838 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=10.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3693.668 E(kin)=13929.313 temperature=500.646 | | Etotal =-17622.981 grad(E)=35.601 E(BOND)=4498.886 E(ANGL)=3703.410 | | E(DIHE)=2639.282 E(IMPR)=335.045 E(VDW )=1217.701 E(ELEC)=-30115.988 | | E(HARM)=0.000 E(CDIH)=26.287 E(NCS )=0.000 E(NOE )=72.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=914.876 E(kin)=79.702 temperature=2.865 | | Etotal =909.537 grad(E)=0.652 E(BOND)=152.619 E(ANGL)=70.715 | | E(DIHE)=142.541 E(IMPR)=28.576 E(VDW )=166.557 E(ELEC)=634.714 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=10.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1081329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4489.323 E(kin)=13992.693 temperature=502.924 | | Etotal =-18482.016 grad(E)=34.893 E(BOND)=4308.114 E(ANGL)=3563.943 | | E(DIHE)=2557.035 E(IMPR)=315.647 E(VDW )=955.826 E(ELEC)=-30274.649 | | E(HARM)=0.000 E(CDIH)=24.940 E(NCS )=0.000 E(NOE )=67.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4488.870 E(kin)=13901.654 temperature=499.652 | | Etotal =-18390.525 grad(E)=35.011 E(BOND)=4383.797 E(ANGL)=3613.966 | | E(DIHE)=2550.156 E(IMPR)=326.262 E(VDW )=975.265 E(ELEC)=-30343.869 | | E(HARM)=0.000 E(CDIH)=25.550 E(NCS )=0.000 E(NOE )=78.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.513 E(kin)=46.464 temperature=1.670 | | Etotal =54.581 grad(E)=0.097 E(BOND)=69.542 E(ANGL)=51.876 | | E(DIHE)=7.903 E(IMPR)=10.476 E(VDW )=41.089 E(ELEC)=81.194 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3735.521 E(kin)=13927.857 temperature=500.594 | | Etotal =-17663.378 grad(E)=35.570 E(BOND)=4492.829 E(ANGL)=3698.702 | | E(DIHE)=2634.591 E(IMPR)=334.583 E(VDW )=1204.941 E(ELEC)=-30127.982 | | E(HARM)=0.000 E(CDIH)=26.248 E(NCS )=0.000 E(NOE )=72.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=908.074 E(kin)=78.548 temperature=2.823 | | Etotal =901.803 grad(E)=0.649 E(BOND)=151.597 E(ANGL)=72.650 | | E(DIHE)=140.171 E(IMPR)=27.987 E(VDW )=171.174 E(ELEC)=620.157 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=10.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4663.843 E(kin)=13867.559 temperature=498.427 | | Etotal =-18531.402 grad(E)=34.556 E(BOND)=4306.070 E(ANGL)=3626.637 | | E(DIHE)=2558.889 E(IMPR)=321.432 E(VDW )=1063.436 E(ELEC)=-30513.413 | | E(HARM)=0.000 E(CDIH)=23.932 E(NCS )=0.000 E(NOE )=81.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4571.891 E(kin)=13927.940 temperature=500.597 | | Etotal =-18499.830 grad(E)=34.927 E(BOND)=4364.889 E(ANGL)=3626.432 | | E(DIHE)=2548.252 E(IMPR)=328.490 E(VDW )=994.974 E(ELEC)=-30468.971 | | E(HARM)=0.000 E(CDIH)=24.658 E(NCS )=0.000 E(NOE )=81.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.641 E(kin)=74.686 temperature=2.684 | | Etotal =96.681 grad(E)=0.239 E(BOND)=70.066 E(ANGL)=43.244 | | E(DIHE)=14.619 E(IMPR)=7.463 E(VDW )=16.346 E(ELEC)=74.257 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=7.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3777.339 E(kin)=13927.861 temperature=500.594 | | Etotal =-17705.201 grad(E)=35.538 E(BOND)=4486.432 E(ANGL)=3695.088 | | E(DIHE)=2630.274 E(IMPR)=334.278 E(VDW )=1194.443 E(ELEC)=-30145.031 | | E(HARM)=0.000 E(CDIH)=26.168 E(NCS )=0.000 E(NOE )=73.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=903.787 E(kin)=78.360 temperature=2.816 | | Etotal =897.935 grad(E)=0.650 E(BOND)=151.180 E(ANGL)=73.183 | | E(DIHE)=137.950 E(IMPR)=27.361 E(VDW )=173.041 E(ELEC)=609.232 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=10.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4658.752 E(kin)=13995.611 temperature=503.029 | | Etotal =-18654.363 grad(E)=34.665 E(BOND)=4339.587 E(ANGL)=3610.902 | | E(DIHE)=2507.038 E(IMPR)=330.670 E(VDW )=1067.565 E(ELEC)=-30590.628 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=60.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4580.775 E(kin)=13915.287 temperature=500.142 | | Etotal =-18496.061 grad(E)=34.931 E(BOND)=4360.691 E(ANGL)=3648.308 | | E(DIHE)=2540.495 E(IMPR)=319.497 E(VDW )=1105.499 E(ELEC)=-30569.461 | | E(HARM)=0.000 E(CDIH)=23.554 E(NCS )=0.000 E(NOE )=75.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.564 E(kin)=59.207 temperature=2.128 | | Etotal =70.894 grad(E)=0.275 E(BOND)=73.415 E(ANGL)=48.476 | | E(DIHE)=17.649 E(IMPR)=4.573 E(VDW )=82.503 E(ELEC)=67.176 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=9.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3815.598 E(kin)=13927.263 temperature=500.573 | | Etotal =-17742.861 grad(E)=35.509 E(BOND)=4480.444 E(ANGL)=3692.861 | | E(DIHE)=2625.999 E(IMPR)=333.574 E(VDW )=1190.207 E(ELEC)=-30165.242 | | E(HARM)=0.000 E(CDIH)=26.044 E(NCS )=0.000 E(NOE )=73.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=898.473 E(kin)=77.601 temperature=2.789 | | Etotal =892.467 grad(E)=0.650 E(BOND)=150.800 E(ANGL)=72.882 | | E(DIHE)=136.031 E(IMPR)=26.905 E(VDW )=170.880 E(ELEC)=601.559 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=10.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1092565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4704.154 E(kin)=13911.908 temperature=500.021 | | Etotal =-18616.063 grad(E)=35.044 E(BOND)=4361.035 E(ANGL)=3658.350 | | E(DIHE)=2535.538 E(IMPR)=324.234 E(VDW )=1051.509 E(ELEC)=-30655.307 | | E(HARM)=0.000 E(CDIH)=24.033 E(NCS )=0.000 E(NOE )=84.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4721.389 E(kin)=13916.370 temperature=500.181 | | Etotal =-18637.759 grad(E)=34.887 E(BOND)=4366.873 E(ANGL)=3634.602 | | E(DIHE)=2523.882 E(IMPR)=330.775 E(VDW )=1074.832 E(ELEC)=-30674.222 | | E(HARM)=0.000 E(CDIH)=24.094 E(NCS )=0.000 E(NOE )=81.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.932 E(kin)=58.622 temperature=2.107 | | Etotal =63.274 grad(E)=0.232 E(BOND)=68.047 E(ANGL)=48.971 | | E(DIHE)=13.396 E(IMPR)=12.637 E(VDW )=33.492 E(ELEC)=43.588 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=10.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3856.771 E(kin)=13926.768 temperature=500.555 | | Etotal =-17783.538 grad(E)=35.481 E(BOND)=4475.282 E(ANGL)=3690.213 | | E(DIHE)=2621.358 E(IMPR)=333.447 E(VDW )=1184.963 E(ELEC)=-30188.377 | | E(HARM)=0.000 E(CDIH)=25.955 E(NCS )=0.000 E(NOE )=73.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=897.893 E(kin)=76.874 temperature=2.763 | | Etotal =891.753 grad(E)=0.650 E(BOND)=149.924 E(ANGL)=72.984 | | E(DIHE)=134.625 E(IMPR)=26.431 E(VDW )=168.824 E(ELEC)=597.287 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=10.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4929.560 E(kin)=13919.487 temperature=500.293 | | Etotal =-18849.047 grad(E)=34.747 E(BOND)=4338.537 E(ANGL)=3599.179 | | E(DIHE)=2515.009 E(IMPR)=344.130 E(VDW )=1038.471 E(ELEC)=-30800.549 | | E(HARM)=0.000 E(CDIH)=33.898 E(NCS )=0.000 E(NOE )=82.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4829.946 E(kin)=13939.541 temperature=501.014 | | Etotal =-18769.487 grad(E)=34.805 E(BOND)=4337.288 E(ANGL)=3596.508 | | E(DIHE)=2513.013 E(IMPR)=342.959 E(VDW )=1052.831 E(ELEC)=-30717.965 | | E(HARM)=0.000 E(CDIH)=23.897 E(NCS )=0.000 E(NOE )=81.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.244 E(kin)=42.440 temperature=1.525 | | Etotal =67.884 grad(E)=0.170 E(BOND)=67.043 E(ANGL)=47.043 | | E(DIHE)=13.475 E(IMPR)=9.510 E(VDW )=49.157 E(ELEC)=52.939 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=6.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3899.082 E(kin)=13927.323 temperature=500.575 | | Etotal =-17826.405 grad(E)=35.451 E(BOND)=4469.282 E(ANGL)=3686.139 | | E(DIHE)=2616.647 E(IMPR)=333.861 E(VDW )=1179.218 E(ELEC)=-30211.403 | | E(HARM)=0.000 E(CDIH)=25.866 E(NCS )=0.000 E(NOE )=73.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=900.393 E(kin)=75.748 temperature=2.723 | | Etotal =895.140 grad(E)=0.651 E(BOND)=149.958 E(ANGL)=74.542 | | E(DIHE)=133.537 E(IMPR)=25.998 E(VDW )=167.611 E(ELEC)=594.160 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=10.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4874.112 E(kin)=13796.391 temperature=495.869 | | Etotal =-18670.503 grad(E)=35.001 E(BOND)=4440.635 E(ANGL)=3648.109 | | E(DIHE)=2522.981 E(IMPR)=341.055 E(VDW )=1021.297 E(ELEC)=-30744.101 | | E(HARM)=0.000 E(CDIH)=22.749 E(NCS )=0.000 E(NOE )=76.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4918.541 E(kin)=13902.217 temperature=499.672 | | Etotal =-18820.759 grad(E)=34.719 E(BOND)=4328.822 E(ANGL)=3594.375 | | E(DIHE)=2523.301 E(IMPR)=346.709 E(VDW )=1112.554 E(ELEC)=-30823.698 | | E(HARM)=0.000 E(CDIH)=22.406 E(NCS )=0.000 E(NOE )=74.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.431 E(kin)=51.753 temperature=1.860 | | Etotal =63.243 grad(E)=0.203 E(BOND)=68.994 E(ANGL)=49.435 | | E(DIHE)=6.133 E(IMPR)=5.778 E(VDW )=38.521 E(ELEC)=60.557 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=9.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3941.560 E(kin)=13926.277 temperature=500.537 | | Etotal =-17867.837 grad(E)=35.421 E(BOND)=4463.429 E(ANGL)=3682.315 | | E(DIHE)=2612.758 E(IMPR)=334.396 E(VDW )=1176.441 E(ELEC)=-30236.915 | | E(HARM)=0.000 E(CDIH)=25.722 E(NCS )=0.000 E(NOE )=74.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=904.696 E(kin)=75.070 temperature=2.698 | | Etotal =898.630 grad(E)=0.656 E(BOND)=150.121 E(ANGL)=75.914 | | E(DIHE)=132.055 E(IMPR)=25.607 E(VDW )=164.809 E(ELEC)=594.508 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=10.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1092605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4866.704 E(kin)=13933.157 temperature=500.784 | | Etotal =-18799.862 grad(E)=34.838 E(BOND)=4408.440 E(ANGL)=3591.127 | | E(DIHE)=2494.293 E(IMPR)=336.592 E(VDW )=901.141 E(ELEC)=-30637.153 | | E(HARM)=0.000 E(CDIH)=29.901 E(NCS )=0.000 E(NOE )=75.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4843.165 E(kin)=13913.183 temperature=500.067 | | Etotal =-18756.348 grad(E)=34.734 E(BOND)=4320.153 E(ANGL)=3603.692 | | E(DIHE)=2515.537 E(IMPR)=328.731 E(VDW )=911.434 E(ELEC)=-30526.357 | | E(HARM)=0.000 E(CDIH)=20.409 E(NCS )=0.000 E(NOE )=70.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.724 E(kin)=62.865 temperature=2.259 | | Etotal =62.294 grad(E)=0.160 E(BOND)=71.411 E(ANGL)=34.504 | | E(DIHE)=11.359 E(IMPR)=6.592 E(VDW )=25.211 E(ELEC)=75.560 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3977.624 E(kin)=13925.753 temperature=500.518 | | Etotal =-17903.377 grad(E)=35.393 E(BOND)=4457.698 E(ANGL)=3679.170 | | E(DIHE)=2608.869 E(IMPR)=334.170 E(VDW )=1165.840 E(ELEC)=-30248.493 | | E(HARM)=0.000 E(CDIH)=25.509 E(NCS )=0.000 E(NOE )=73.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=903.867 E(kin)=74.664 temperature=2.684 | | Etotal =897.611 grad(E)=0.657 E(BOND)=150.424 E(ANGL)=76.272 | | E(DIHE)=130.802 E(IMPR)=25.149 E(VDW )=169.699 E(ELEC)=585.447 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=10.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4767.653 E(kin)=13950.263 temperature=501.399 | | Etotal =-18717.916 grad(E)=34.684 E(BOND)=4324.498 E(ANGL)=3642.857 | | E(DIHE)=2564.894 E(IMPR)=329.405 E(VDW )=853.596 E(ELEC)=-30522.739 | | E(HARM)=0.000 E(CDIH)=21.330 E(NCS )=0.000 E(NOE )=68.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4817.575 E(kin)=13899.496 temperature=499.575 | | Etotal =-18717.071 grad(E)=34.774 E(BOND)=4324.027 E(ANGL)=3614.083 | | E(DIHE)=2519.340 E(IMPR)=337.523 E(VDW )=943.070 E(ELEC)=-30548.627 | | E(HARM)=0.000 E(CDIH)=21.121 E(NCS )=0.000 E(NOE )=72.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.831 E(kin)=74.568 temperature=2.680 | | Etotal =117.475 grad(E)=0.164 E(BOND)=72.157 E(ANGL)=43.266 | | E(DIHE)=18.572 E(IMPR)=12.985 E(VDW )=66.599 E(ELEC)=99.078 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-4009.930 E(kin)=13924.743 temperature=500.482 | | Etotal =-17934.673 grad(E)=35.369 E(BOND)=4452.557 E(ANGL)=3676.667 | | E(DIHE)=2605.425 E(IMPR)=334.299 E(VDW )=1157.272 E(ELEC)=-30260.037 | | E(HARM)=0.000 E(CDIH)=25.340 E(NCS )=0.000 E(NOE )=73.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=901.122 E(kin)=74.831 temperature=2.690 | | Etotal =894.278 grad(E)=0.656 E(BOND)=150.393 E(ANGL)=76.305 | | E(DIHE)=129.463 E(IMPR)=24.800 E(VDW )=172.325 E(ELEC)=577.299 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=10.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1090039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4799.443 E(kin)=13788.727 temperature=495.593 | | Etotal =-18588.170 grad(E)=35.150 E(BOND)=4417.432 E(ANGL)=3696.878 | | E(DIHE)=2530.639 E(IMPR)=326.457 E(VDW )=835.180 E(ELEC)=-30484.563 | | E(HARM)=0.000 E(CDIH)=19.607 E(NCS )=0.000 E(NOE )=70.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4762.701 E(kin)=13912.610 temperature=500.046 | | Etotal =-18675.311 grad(E)=34.808 E(BOND)=4332.087 E(ANGL)=3602.513 | | E(DIHE)=2535.712 E(IMPR)=327.389 E(VDW )=910.150 E(ELEC)=-30474.239 | | E(HARM)=0.000 E(CDIH)=22.093 E(NCS )=0.000 E(NOE )=68.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.008 E(kin)=65.096 temperature=2.340 | | Etotal =70.412 grad(E)=0.151 E(BOND)=71.950 E(ANGL)=46.737 | | E(DIHE)=16.580 E(IMPR)=3.376 E(VDW )=56.554 E(ELEC)=62.084 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=4.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4037.810 E(kin)=13924.294 temperature=500.466 | | Etotal =-17962.104 grad(E)=35.349 E(BOND)=4448.095 E(ANGL)=3673.920 | | E(DIHE)=2602.843 E(IMPR)=334.043 E(VDW )=1148.120 E(ELEC)=-30267.970 | | E(HARM)=0.000 E(CDIH)=25.220 E(NCS )=0.000 E(NOE )=73.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=895.663 E(kin)=74.528 temperature=2.679 | | Etotal =888.741 grad(E)=0.653 E(BOND)=149.966 E(ANGL)=76.706 | | E(DIHE)=127.764 E(IMPR)=24.380 E(VDW )=175.763 E(ELEC)=568.075 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=10.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4774.677 E(kin)=13949.889 temperature=501.386 | | Etotal =-18724.566 grad(E)=34.798 E(BOND)=4374.282 E(ANGL)=3561.739 | | E(DIHE)=2500.427 E(IMPR)=345.943 E(VDW )=823.239 E(ELEC)=-30433.992 | | E(HARM)=0.000 E(CDIH)=19.463 E(NCS )=0.000 E(NOE )=84.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4712.094 E(kin)=13912.238 temperature=500.033 | | Etotal =-18624.332 grad(E)=34.842 E(BOND)=4336.404 E(ANGL)=3613.971 | | E(DIHE)=2534.216 E(IMPR)=343.053 E(VDW )=837.329 E(ELEC)=-30390.821 | | E(HARM)=0.000 E(CDIH)=21.129 E(NCS )=0.000 E(NOE )=80.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.917 E(kin)=53.512 temperature=1.923 | | Etotal =66.755 grad(E)=0.158 E(BOND)=60.557 E(ANGL)=48.838 | | E(DIHE)=18.833 E(IMPR)=11.749 E(VDW )=18.302 E(ELEC)=45.344 | | E(HARM)=0.000 E(CDIH)=6.676 E(NCS )=0.000 E(NOE )=7.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4061.892 E(kin)=13923.863 temperature=500.450 | | Etotal =-17985.755 grad(E)=35.330 E(BOND)=4444.106 E(ANGL)=3671.779 | | E(DIHE)=2600.392 E(IMPR)=334.364 E(VDW )=1137.020 E(ELEC)=-30272.358 | | E(HARM)=0.000 E(CDIH)=25.074 E(NCS )=0.000 E(NOE )=73.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=888.421 E(kin)=73.914 temperature=2.657 | | Etotal =881.427 grad(E)=0.649 E(BOND)=149.155 E(ANGL)=76.698 | | E(DIHE)=126.156 E(IMPR)=24.102 E(VDW )=182.011 E(ELEC)=558.370 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=10.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1088105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4835.579 E(kin)=13798.395 temperature=495.941 | | Etotal =-18633.974 grad(E)=34.890 E(BOND)=4438.834 E(ANGL)=3596.910 | | E(DIHE)=2532.048 E(IMPR)=346.221 E(VDW )=854.016 E(ELEC)=-30496.179 | | E(HARM)=0.000 E(CDIH)=31.509 E(NCS )=0.000 E(NOE )=62.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4816.501 E(kin)=13914.521 temperature=500.115 | | Etotal =-18731.022 grad(E)=34.726 E(BOND)=4322.002 E(ANGL)=3594.713 | | E(DIHE)=2506.249 E(IMPR)=337.834 E(VDW )=835.368 E(ELEC)=-30425.793 | | E(HARM)=0.000 E(CDIH)=23.786 E(NCS )=0.000 E(NOE )=74.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.513 E(kin)=49.852 temperature=1.792 | | Etotal =52.910 grad(E)=0.226 E(BOND)=61.069 E(ANGL)=31.659 | | E(DIHE)=15.104 E(IMPR)=9.060 E(VDW )=29.048 E(ELEC)=61.092 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=8.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4087.913 E(kin)=13923.541 temperature=500.439 | | Etotal =-18011.454 grad(E)=35.310 E(BOND)=4439.896 E(ANGL)=3669.122 | | E(DIHE)=2597.146 E(IMPR)=334.484 E(VDW )=1126.618 E(ELEC)=-30277.648 | | E(HARM)=0.000 E(CDIH)=25.030 E(NCS )=0.000 E(NOE )=73.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=883.768 E(kin)=73.236 temperature=2.632 | | Etotal =876.763 grad(E)=0.648 E(BOND)=148.677 E(ANGL)=76.890 | | E(DIHE)=125.178 E(IMPR)=23.750 E(VDW )=187.201 E(ELEC)=549.490 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=10.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087525 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4676.811 E(kin)=13995.652 temperature=503.031 | | Etotal =-18672.463 grad(E)=34.666 E(BOND)=4384.241 E(ANGL)=3574.483 | | E(DIHE)=2531.741 E(IMPR)=325.299 E(VDW )=761.255 E(ELEC)=-30361.016 | | E(HARM)=0.000 E(CDIH)=24.827 E(NCS )=0.000 E(NOE )=86.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4694.127 E(kin)=13896.638 temperature=499.472 | | Etotal =-18590.765 grad(E)=34.811 E(BOND)=4337.024 E(ANGL)=3622.015 | | E(DIHE)=2517.660 E(IMPR)=347.954 E(VDW )=897.888 E(ELEC)=-30414.751 | | E(HARM)=0.000 E(CDIH)=27.090 E(NCS )=0.000 E(NOE )=74.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.340 E(kin)=59.506 temperature=2.139 | | Etotal =76.739 grad(E)=0.139 E(BOND)=63.751 E(ANGL)=48.115 | | E(DIHE)=20.558 E(IMPR)=7.516 E(VDW )=52.241 E(ELEC)=48.229 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=8.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4108.120 E(kin)=13922.644 temperature=500.407 | | Etotal =-18030.764 grad(E)=35.293 E(BOND)=4436.467 E(ANGL)=3667.552 | | E(DIHE)=2594.497 E(IMPR)=334.933 E(VDW )=1118.994 E(ELEC)=-30282.219 | | E(HARM)=0.000 E(CDIH)=25.098 E(NCS )=0.000 E(NOE )=73.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=875.792 E(kin)=72.980 temperature=2.623 | | Etotal =868.389 grad(E)=0.644 E(BOND)=147.799 E(ANGL)=76.574 | | E(DIHE)=123.955 E(IMPR)=23.516 E(VDW )=188.819 E(ELEC)=540.886 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=10.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4687.117 E(kin)=13908.401 temperature=499.895 | | Etotal =-18595.518 grad(E)=34.958 E(BOND)=4365.906 E(ANGL)=3618.718 | | E(DIHE)=2517.819 E(IMPR)=330.339 E(VDW )=802.259 E(ELEC)=-30350.156 | | E(HARM)=0.000 E(CDIH)=32.484 E(NCS )=0.000 E(NOE )=87.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4670.972 E(kin)=13910.788 temperature=499.981 | | Etotal =-18581.761 grad(E)=34.857 E(BOND)=4342.896 E(ANGL)=3628.069 | | E(DIHE)=2510.869 E(IMPR)=335.324 E(VDW )=739.241 E(ELEC)=-30240.622 | | E(HARM)=0.000 E(CDIH)=22.247 E(NCS )=0.000 E(NOE )=80.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.657 E(kin)=53.692 temperature=1.930 | | Etotal =60.110 grad(E)=0.220 E(BOND)=79.569 E(ANGL)=34.969 | | E(DIHE)=10.975 E(IMPR)=6.174 E(VDW )=47.484 E(ELEC)=79.481 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=9.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4126.277 E(kin)=13922.262 temperature=500.393 | | Etotal =-18048.538 grad(E)=35.279 E(BOND)=4433.448 E(ANGL)=3666.278 | | E(DIHE)=2591.799 E(IMPR)=334.946 E(VDW )=1106.744 E(ELEC)=-30280.877 | | E(HARM)=0.000 E(CDIH)=25.006 E(NCS )=0.000 E(NOE )=74.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=867.287 E(kin)=72.468 temperature=2.605 | | Etotal =859.865 grad(E)=0.640 E(BOND)=147.029 E(ANGL)=75.912 | | E(DIHE)=122.847 E(IMPR)=23.160 E(VDW )=197.680 E(ELEC)=532.333 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=10.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4506.627 E(kin)=13916.752 temperature=500.195 | | Etotal =-18423.379 grad(E)=35.268 E(BOND)=4369.319 E(ANGL)=3642.942 | | E(DIHE)=2542.760 E(IMPR)=331.198 E(VDW )=886.892 E(ELEC)=-30283.239 | | E(HARM)=0.000 E(CDIH)=30.093 E(NCS )=0.000 E(NOE )=56.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4578.523 E(kin)=13891.002 temperature=499.269 | | Etotal =-18469.525 grad(E)=34.915 E(BOND)=4346.622 E(ANGL)=3620.373 | | E(DIHE)=2535.872 E(IMPR)=330.560 E(VDW )=845.306 E(ELEC)=-30245.145 | | E(HARM)=0.000 E(CDIH)=25.564 E(NCS )=0.000 E(NOE )=71.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.158 E(kin)=54.631 temperature=1.964 | | Etotal =83.742 grad(E)=0.187 E(BOND)=73.149 E(ANGL)=38.568 | | E(DIHE)=10.889 E(IMPR)=7.235 E(VDW )=31.554 E(ELEC)=40.897 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=10.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4140.409 E(kin)=13921.285 temperature=500.358 | | Etotal =-18061.694 grad(E)=35.268 E(BOND)=4430.735 E(ANGL)=3664.843 | | E(DIHE)=2590.051 E(IMPR)=334.809 E(VDW )=1098.574 E(ELEC)=-30279.760 | | E(HARM)=0.000 E(CDIH)=25.024 E(NCS )=0.000 E(NOE )=74.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=857.347 E(kin)=72.183 temperature=2.594 | | Etotal =849.615 grad(E)=0.634 E(BOND)=146.073 E(ANGL)=75.451 | | E(DIHE)=121.319 E(IMPR)=22.844 E(VDW )=199.891 E(ELEC)=524.036 | | E(HARM)=0.000 E(CDIH)=6.191 E(NCS )=0.000 E(NOE )=10.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4437.506 E(kin)=13938.729 temperature=500.985 | | Etotal =-18376.235 grad(E)=35.079 E(BOND)=4303.311 E(ANGL)=3737.388 | | E(DIHE)=2493.276 E(IMPR)=334.322 E(VDW )=777.358 E(ELEC)=-30119.391 | | E(HARM)=0.000 E(CDIH)=24.738 E(NCS )=0.000 E(NOE )=72.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4550.209 E(kin)=13902.292 temperature=499.675 | | Etotal =-18452.501 grad(E)=34.958 E(BOND)=4356.838 E(ANGL)=3629.774 | | E(DIHE)=2527.871 E(IMPR)=339.590 E(VDW )=842.011 E(ELEC)=-30242.475 | | E(HARM)=0.000 E(CDIH)=26.330 E(NCS )=0.000 E(NOE )=67.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.931 E(kin)=75.909 temperature=2.728 | | Etotal =101.215 grad(E)=0.267 E(BOND)=71.944 E(ANGL)=53.611 | | E(DIHE)=12.792 E(IMPR)=5.042 E(VDW )=48.970 E(ELEC)=81.935 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=11.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4152.827 E(kin)=13920.709 temperature=500.337 | | Etotal =-18073.537 grad(E)=35.258 E(BOND)=4428.496 E(ANGL)=3663.781 | | E(DIHE)=2588.167 E(IMPR)=334.954 E(VDW )=1090.799 E(ELEC)=-30278.630 | | E(HARM)=0.000 E(CDIH)=25.063 E(NCS )=0.000 E(NOE )=73.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=847.243 E(kin)=72.372 temperature=2.601 | | Etotal =839.506 grad(E)=0.628 E(BOND)=144.942 E(ANGL)=75.123 | | E(DIHE)=119.962 E(IMPR)=22.528 E(VDW )=201.873 E(ELEC)=516.271 | | E(HARM)=0.000 E(CDIH)=6.167 E(NCS )=0.000 E(NOE )=10.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4551.210 E(kin)=13894.304 temperature=499.388 | | Etotal =-18445.514 grad(E)=35.072 E(BOND)=4306.157 E(ANGL)=3591.049 | | E(DIHE)=2523.933 E(IMPR)=326.142 E(VDW )=782.381 E(ELEC)=-30085.522 | | E(HARM)=0.000 E(CDIH)=31.824 E(NCS )=0.000 E(NOE )=78.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4523.478 E(kin)=13924.252 temperature=500.464 | | Etotal =-18447.730 grad(E)=35.040 E(BOND)=4359.961 E(ANGL)=3632.858 | | E(DIHE)=2484.890 E(IMPR)=337.448 E(VDW )=742.808 E(ELEC)=-30096.085 | | E(HARM)=0.000 E(CDIH)=29.102 E(NCS )=0.000 E(NOE )=61.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.788 E(kin)=41.875 temperature=1.505 | | Etotal =57.784 grad(E)=0.101 E(BOND)=56.755 E(ANGL)=44.346 | | E(DIHE)=17.690 E(IMPR)=4.556 E(VDW )=31.229 E(ELEC)=83.720 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=6.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4163.729 E(kin)=13920.814 temperature=500.341 | | Etotal =-18084.543 grad(E)=35.252 E(BOND)=4426.480 E(ANGL)=3662.871 | | E(DIHE)=2585.129 E(IMPR)=335.027 E(VDW )=1080.564 E(ELEC)=-30273.261 | | E(HARM)=0.000 E(CDIH)=25.182 E(NCS )=0.000 E(NOE )=73.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=837.084 E(kin)=71.663 temperature=2.576 | | Etotal =829.541 grad(E)=0.620 E(BOND)=143.593 E(ANGL)=74.583 | | E(DIHE)=119.504 E(IMPR)=22.212 E(VDW )=207.460 E(ELEC)=509.759 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=10.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4604.021 E(kin)=13838.234 temperature=497.373 | | Etotal =-18442.255 grad(E)=35.026 E(BOND)=4363.119 E(ANGL)=3636.118 | | E(DIHE)=2552.298 E(IMPR)=330.531 E(VDW )=807.816 E(ELEC)=-30266.635 | | E(HARM)=0.000 E(CDIH)=31.626 E(NCS )=0.000 E(NOE )=102.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4580.690 E(kin)=13915.396 temperature=500.146 | | Etotal =-18496.086 grad(E)=35.047 E(BOND)=4367.213 E(ANGL)=3636.793 | | E(DIHE)=2533.517 E(IMPR)=336.761 E(VDW )=812.935 E(ELEC)=-30279.630 | | E(HARM)=0.000 E(CDIH)=23.258 E(NCS )=0.000 E(NOE )=73.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.424 E(kin)=46.503 temperature=1.671 | | Etotal =47.952 grad(E)=0.148 E(BOND)=44.787 E(ANGL)=45.994 | | E(DIHE)=11.374 E(IMPR)=7.454 E(VDW )=34.295 E(ELEC)=71.048 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=12.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4175.642 E(kin)=13920.659 temperature=500.335 | | Etotal =-18096.301 grad(E)=35.246 E(BOND)=4424.787 E(ANGL)=3662.126 | | E(DIHE)=2583.655 E(IMPR)=335.076 E(VDW )=1072.918 E(ELEC)=-30273.443 | | E(HARM)=0.000 E(CDIH)=25.127 E(NCS )=0.000 E(NOE )=73.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=827.967 E(kin)=71.074 temperature=2.555 | | Etotal =820.514 grad(E)=0.612 E(BOND)=142.073 E(ANGL)=74.048 | | E(DIHE)=118.114 E(IMPR)=21.930 E(VDW )=209.360 E(ELEC)=502.569 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=10.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4453.676 E(kin)=13876.963 temperature=498.765 | | Etotal =-18330.639 grad(E)=35.134 E(BOND)=4367.708 E(ANGL)=3658.721 | | E(DIHE)=2500.306 E(IMPR)=313.713 E(VDW )=698.344 E(ELEC)=-29996.163 | | E(HARM)=0.000 E(CDIH)=44.122 E(NCS )=0.000 E(NOE )=82.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4594.248 E(kin)=13894.877 temperature=499.409 | | Etotal =-18489.126 grad(E)=35.067 E(BOND)=4356.141 E(ANGL)=3622.470 | | E(DIHE)=2515.915 E(IMPR)=327.052 E(VDW )=756.505 E(ELEC)=-30180.937 | | E(HARM)=0.000 E(CDIH)=28.506 E(NCS )=0.000 E(NOE )=85.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.874 E(kin)=49.668 temperature=1.785 | | Etotal =89.700 grad(E)=0.085 E(BOND)=40.556 E(ANGL)=48.816 | | E(DIHE)=12.228 E(IMPR)=6.804 E(VDW )=45.183 E(ELEC)=123.089 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=8.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4187.270 E(kin)=13919.943 temperature=500.310 | | Etotal =-18107.213 grad(E)=35.241 E(BOND)=4422.880 E(ANGL)=3661.025 | | E(DIHE)=2581.773 E(IMPR)=334.854 E(VDW )=1064.128 E(ELEC)=-30270.874 | | E(HARM)=0.000 E(CDIH)=25.221 E(NCS )=0.000 E(NOE )=73.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=819.342 E(kin)=70.694 temperature=2.541 | | Etotal =811.747 grad(E)=0.605 E(BOND)=140.702 E(ANGL)=73.752 | | E(DIHE)=117.010 E(IMPR)=21.693 E(VDW )=213.013 E(ELEC)=496.197 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=10.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4504.100 E(kin)=13918.458 temperature=500.256 | | Etotal =-18422.558 grad(E)=35.273 E(BOND)=4370.442 E(ANGL)=3642.703 | | E(DIHE)=2536.476 E(IMPR)=342.221 E(VDW )=816.034 E(ELEC)=-30228.358 | | E(HARM)=0.000 E(CDIH)=17.664 E(NCS )=0.000 E(NOE )=80.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4539.115 E(kin)=13918.875 temperature=500.271 | | Etotal =-18457.990 grad(E)=35.066 E(BOND)=4372.479 E(ANGL)=3618.984 | | E(DIHE)=2533.603 E(IMPR)=340.371 E(VDW )=830.712 E(ELEC)=-30254.390 | | E(HARM)=0.000 E(CDIH)=25.932 E(NCS )=0.000 E(NOE )=74.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.980 E(kin)=56.565 temperature=2.033 | | Etotal =57.298 grad(E)=0.156 E(BOND)=55.066 E(ANGL)=40.368 | | E(DIHE)=17.535 E(IMPR)=11.868 E(VDW )=56.850 E(ELEC)=76.990 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=8.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-4196.779 E(kin)=13919.914 temperature=500.308 | | Etotal =-18116.693 grad(E)=35.236 E(BOND)=4421.518 E(ANGL)=3659.888 | | E(DIHE)=2580.471 E(IMPR)=335.003 E(VDW )=1057.820 E(ELEC)=-30270.428 | | E(HARM)=0.000 E(CDIH)=25.240 E(NCS )=0.000 E(NOE )=73.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=810.231 E(kin)=70.350 temperature=2.529 | | Etotal =802.775 grad(E)=0.598 E(BOND)=139.322 E(ANGL)=73.368 | | E(DIHE)=115.718 E(IMPR)=21.505 E(VDW )=213.701 E(ELEC)=489.616 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=10.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4606.257 E(kin)=13964.817 temperature=501.922 | | Etotal =-18571.075 grad(E)=35.088 E(BOND)=4360.931 E(ANGL)=3629.604 | | E(DIHE)=2500.375 E(IMPR)=328.192 E(VDW )=935.098 E(ELEC)=-30419.280 | | E(HARM)=0.000 E(CDIH)=25.689 E(NCS )=0.000 E(NOE )=68.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4573.087 E(kin)=13925.796 temperature=500.520 | | Etotal =-18498.883 grad(E)=35.036 E(BOND)=4371.648 E(ANGL)=3625.873 | | E(DIHE)=2523.997 E(IMPR)=336.028 E(VDW )=858.341 E(ELEC)=-30316.839 | | E(HARM)=0.000 E(CDIH)=24.015 E(NCS )=0.000 E(NOE )=78.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.836 E(kin)=54.974 temperature=1.976 | | Etotal =54.945 grad(E)=0.200 E(BOND)=51.905 E(ANGL)=43.983 | | E(DIHE)=14.095 E(IMPR)=4.479 E(VDW )=28.793 E(ELEC)=60.756 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=11.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4206.682 E(kin)=13920.069 temperature=500.314 | | Etotal =-18126.751 grad(E)=35.231 E(BOND)=4420.205 E(ANGL)=3658.993 | | E(DIHE)=2578.985 E(IMPR)=335.030 E(VDW )=1052.570 E(ELEC)=-30271.649 | | E(HARM)=0.000 E(CDIH)=25.208 E(NCS )=0.000 E(NOE )=73.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=801.773 E(kin)=69.995 temperature=2.516 | | Etotal =794.551 grad(E)=0.592 E(BOND)=137.966 E(ANGL)=72.951 | | E(DIHE)=114.565 E(IMPR)=21.234 E(VDW )=213.326 E(ELEC)=483.289 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=10.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1094366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4787.782 E(kin)=13865.910 temperature=498.367 | | Etotal =-18653.692 grad(E)=35.055 E(BOND)=4294.992 E(ANGL)=3662.661 | | E(DIHE)=2508.405 E(IMPR)=313.570 E(VDW )=999.428 E(ELEC)=-30529.837 | | E(HARM)=0.000 E(CDIH)=22.887 E(NCS )=0.000 E(NOE )=74.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4740.244 E(kin)=13930.622 temperature=500.693 | | Etotal =-18670.866 grad(E)=34.952 E(BOND)=4355.422 E(ANGL)=3617.909 | | E(DIHE)=2509.060 E(IMPR)=323.210 E(VDW )=891.328 E(ELEC)=-30466.613 | | E(HARM)=0.000 E(CDIH)=22.961 E(NCS )=0.000 E(NOE )=75.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.351 E(kin)=42.147 temperature=1.515 | | Etotal =67.616 grad(E)=0.144 E(BOND)=44.464 E(ANGL)=28.383 | | E(DIHE)=8.826 E(IMPR)=8.175 E(VDW )=47.725 E(ELEC)=63.267 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=9.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4220.363 E(kin)=13920.339 temperature=500.324 | | Etotal =-18140.703 grad(E)=35.224 E(BOND)=4418.544 E(ANGL)=3657.940 | | E(DIHE)=2577.192 E(IMPR)=334.727 E(VDW )=1048.436 E(ELEC)=-30276.649 | | E(HARM)=0.000 E(CDIH)=25.150 E(NCS )=0.000 E(NOE )=73.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=795.981 E(kin)=69.440 temperature=2.496 | | Etotal =789.074 grad(E)=0.586 E(BOND)=136.755 E(ANGL)=72.444 | | E(DIHE)=113.635 E(IMPR)=21.083 E(VDW )=212.247 E(ELEC)=478.154 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=10.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1095196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4779.080 E(kin)=13890.477 temperature=499.250 | | Etotal =-18669.557 grad(E)=35.109 E(BOND)=4324.482 E(ANGL)=3686.914 | | E(DIHE)=2519.108 E(IMPR)=322.973 E(VDW )=984.441 E(ELEC)=-30601.255 | | E(HARM)=0.000 E(CDIH)=34.684 E(NCS )=0.000 E(NOE )=59.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4798.314 E(kin)=13911.255 temperature=499.997 | | Etotal =-18709.568 grad(E)=34.979 E(BOND)=4358.097 E(ANGL)=3578.721 | | E(DIHE)=2507.982 E(IMPR)=324.234 E(VDW )=975.287 E(ELEC)=-30553.559 | | E(HARM)=0.000 E(CDIH)=26.591 E(NCS )=0.000 E(NOE )=73.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.985 E(kin)=45.520 temperature=1.636 | | Etotal =59.526 grad(E)=0.109 E(BOND)=42.462 E(ANGL)=43.126 | | E(DIHE)=8.441 E(IMPR)=8.734 E(VDW )=38.359 E(ELEC)=38.374 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=9.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-4234.812 E(kin)=13920.112 temperature=500.316 | | Etotal =-18154.924 grad(E)=35.218 E(BOND)=4417.033 E(ANGL)=3655.959 | | E(DIHE)=2575.462 E(IMPR)=334.464 E(VDW )=1046.607 E(ELEC)=-30283.571 | | E(HARM)=0.000 E(CDIH)=25.186 E(NCS )=0.000 E(NOE )=73.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=791.161 E(kin)=68.958 temperature=2.478 | | Etotal =784.250 grad(E)=0.580 E(BOND)=135.531 E(ANGL)=72.914 | | E(DIHE)=112.732 E(IMPR)=20.928 E(VDW )=209.976 E(ELEC)=474.153 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=10.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9334 SELRPN: 0 atoms have been selected out of 9334 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.03695 -0.02262 -0.01379 ang. mom. [amu A/ps] : 25490.17984 273927.85127-331089.02057 kin. ener. [Kcal/mol] : 1.15272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 1095906 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3004.062 E(kin)=13835.215 temperature=497.264 | | Etotal =-16839.277 grad(E)=34.674 E(BOND)=4251.056 E(ANGL)=3782.026 | | E(DIHE)=4198.514 E(IMPR)=452.162 E(VDW )=984.441 E(ELEC)=-30601.255 | | E(HARM)=0.000 E(CDIH)=34.684 E(NCS )=0.000 E(NOE )=59.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1095881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3144.693 E(kin)=13754.871 temperature=494.377 | | Etotal =-16899.564 grad(E)=35.132 E(BOND)=4368.498 E(ANGL)=3766.762 | | E(DIHE)=3936.202 E(IMPR)=394.315 E(VDW )=807.334 E(ELEC)=-30260.574 | | E(HARM)=0.000 E(CDIH)=18.768 E(NCS )=0.000 E(NOE )=69.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3028.961 E(kin)=13928.230 temperature=500.607 | | Etotal =-16957.191 grad(E)=35.106 E(BOND)=4375.283 E(ANGL)=3670.367 | | E(DIHE)=4006.593 E(IMPR)=400.768 E(VDW )=878.736 E(ELEC)=-30396.849 | | E(HARM)=0.000 E(CDIH)=26.012 E(NCS )=0.000 E(NOE )=81.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.390 E(kin)=91.632 temperature=3.293 | | Etotal =120.819 grad(E)=0.346 E(BOND)=96.230 E(ANGL)=52.487 | | E(DIHE)=74.422 E(IMPR)=24.374 E(VDW )=42.919 E(ELEC)=111.363 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=8.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3041.768 E(kin)=13876.314 temperature=498.741 | | Etotal =-16918.081 grad(E)=35.005 E(BOND)=4300.247 E(ANGL)=3757.675 | | E(DIHE)=3972.578 E(IMPR)=372.938 E(VDW )=839.408 E(ELEC)=-30279.557 | | E(HARM)=0.000 E(CDIH)=24.365 E(NCS )=0.000 E(NOE )=94.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3036.472 E(kin)=13900.924 temperature=499.626 | | Etotal =-16937.397 grad(E)=35.109 E(BOND)=4367.287 E(ANGL)=3693.473 | | E(DIHE)=3978.330 E(IMPR)=391.067 E(VDW )=822.921 E(ELEC)=-30289.684 | | E(HARM)=0.000 E(CDIH)=23.369 E(NCS )=0.000 E(NOE )=75.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.320 E(kin)=77.268 temperature=2.777 | | Etotal =85.681 grad(E)=0.182 E(BOND)=78.715 E(ANGL)=44.802 | | E(DIHE)=15.888 E(IMPR)=8.388 E(VDW )=50.977 E(ELEC)=56.869 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=12.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3032.717 E(kin)=13914.577 temperature=500.117 | | Etotal =-16947.294 grad(E)=35.108 E(BOND)=4371.285 E(ANGL)=3681.920 | | E(DIHE)=3992.461 E(IMPR)=395.918 E(VDW )=850.828 E(ELEC)=-30343.267 | | E(HARM)=0.000 E(CDIH)=24.690 E(NCS )=0.000 E(NOE )=78.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=69.757 E(kin)=85.847 temperature=3.086 | | Etotal =105.201 grad(E)=0.276 E(BOND)=88.001 E(ANGL)=50.145 | | E(DIHE)=55.635 E(IMPR)=18.862 E(VDW )=54.764 E(ELEC)=103.387 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=11.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3076.448 E(kin)=13917.062 temperature=500.206 | | Etotal =-16993.510 grad(E)=35.144 E(BOND)=4409.977 E(ANGL)=3652.680 | | E(DIHE)=3972.788 E(IMPR)=392.678 E(VDW )=1041.518 E(ELEC)=-30560.294 | | E(HARM)=0.000 E(CDIH)=18.366 E(NCS )=0.000 E(NOE )=78.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3024.603 E(kin)=13918.553 temperature=500.260 | | Etotal =-16943.156 grad(E)=35.159 E(BOND)=4387.344 E(ANGL)=3639.273 | | E(DIHE)=3978.932 E(IMPR)=391.761 E(VDW )=929.707 E(ELEC)=-30377.418 | | E(HARM)=0.000 E(CDIH)=21.887 E(NCS )=0.000 E(NOE )=85.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.002 E(kin)=54.008 temperature=1.941 | | Etotal =75.607 grad(E)=0.128 E(BOND)=71.618 E(ANGL)=60.819 | | E(DIHE)=20.422 E(IMPR)=7.493 E(VDW )=33.085 E(ELEC)=70.720 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=3.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3030.012 E(kin)=13915.903 temperature=500.164 | | Etotal =-16945.915 grad(E)=35.125 E(BOND)=4376.638 E(ANGL)=3667.704 | | E(DIHE)=3987.952 E(IMPR)=394.532 E(VDW )=877.121 E(ELEC)=-30354.650 | | E(HARM)=0.000 E(CDIH)=23.756 E(NCS )=0.000 E(NOE )=81.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=65.323 E(kin)=76.740 temperature=2.758 | | Etotal =96.371 grad(E)=0.239 E(BOND)=83.245 E(ANGL)=57.563 | | E(DIHE)=47.362 E(IMPR)=16.116 E(VDW )=61.212 E(ELEC)=95.143 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=9.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3147.813 E(kin)=13912.011 temperature=500.024 | | Etotal =-17059.824 grad(E)=35.230 E(BOND)=4367.301 E(ANGL)=3614.083 | | E(DIHE)=3973.347 E(IMPR)=364.910 E(VDW )=921.901 E(ELEC)=-30411.638 | | E(HARM)=0.000 E(CDIH)=23.580 E(NCS )=0.000 E(NOE )=86.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3137.045 E(kin)=13920.868 temperature=500.343 | | Etotal =-17057.912 grad(E)=35.051 E(BOND)=4375.807 E(ANGL)=3663.157 | | E(DIHE)=3952.970 E(IMPR)=391.654 E(VDW )=1026.236 E(ELEC)=-30566.610 | | E(HARM)=0.000 E(CDIH)=24.828 E(NCS )=0.000 E(NOE )=74.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.682 E(kin)=57.052 temperature=2.051 | | Etotal =57.681 grad(E)=0.227 E(BOND)=70.038 E(ANGL)=44.955 | | E(DIHE)=14.753 E(IMPR)=11.469 E(VDW )=62.023 E(ELEC)=80.196 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=5.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3056.770 E(kin)=13917.144 temperature=500.209 | | Etotal =-16973.914 grad(E)=35.106 E(BOND)=4376.430 E(ANGL)=3666.568 | | E(DIHE)=3979.206 E(IMPR)=393.812 E(VDW )=914.400 E(ELEC)=-30407.640 | | E(HARM)=0.000 E(CDIH)=24.024 E(NCS )=0.000 E(NOE )=79.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=74.085 E(kin)=72.354 temperature=2.601 | | Etotal =100.743 grad(E)=0.238 E(BOND)=80.149 E(ANGL)=54.719 | | E(DIHE)=44.342 E(IMPR)=15.141 E(VDW )=89.112 E(ELEC)=129.695 | | E(HARM)=0.000 E(CDIH)=5.036 E(NCS )=0.000 E(NOE )=9.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.02141 0.00234 0.04866 ang. mom. [amu A/ps] : 413337.47247-473484.73049 251100.24066 kin. ener. [Kcal/mol] : 1.57901 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3762.086 E(kin)=13131.919 temperature=471.986 | | Etotal =-16894.005 grad(E)=34.784 E(BOND)=4292.434 E(ANGL)=3708.805 | | E(DIHE)=3973.347 E(IMPR)=510.873 E(VDW )=921.901 E(ELEC)=-30411.638 | | E(HARM)=0.000 E(CDIH)=23.580 E(NCS )=0.000 E(NOE )=86.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4159.794 E(kin)=13239.685 temperature=475.860 | | Etotal =-17399.479 grad(E)=34.515 E(BOND)=4231.431 E(ANGL)=3507.769 | | E(DIHE)=3950.458 E(IMPR)=475.834 E(VDW )=838.902 E(ELEC)=-30502.775 | | E(HARM)=0.000 E(CDIH)=18.521 E(NCS )=0.000 E(NOE )=80.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4013.006 E(kin)=13266.745 temperature=476.832 | | Etotal =-17279.751 grad(E)=34.499 E(BOND)=4229.406 E(ANGL)=3554.633 | | E(DIHE)=3934.138 E(IMPR)=474.277 E(VDW )=905.705 E(ELEC)=-30478.718 | | E(HARM)=0.000 E(CDIH)=21.414 E(NCS )=0.000 E(NOE )=79.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.601 E(kin)=62.665 temperature=2.252 | | Etotal =118.247 grad(E)=0.136 E(BOND)=59.468 E(ANGL)=49.839 | | E(DIHE)=20.117 E(IMPR)=11.334 E(VDW )=30.733 E(ELEC)=63.640 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=7.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1095320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4249.140 E(kin)=13252.715 temperature=476.328 | | Etotal =-17501.855 grad(E)=34.061 E(BOND)=4153.300 E(ANGL)=3518.452 | | E(DIHE)=3958.040 E(IMPR)=442.258 E(VDW )=749.333 E(ELEC)=-30418.041 | | E(HARM)=0.000 E(CDIH)=19.046 E(NCS )=0.000 E(NOE )=75.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4311.198 E(kin)=13225.504 temperature=475.350 | | Etotal =-17536.702 grad(E)=34.275 E(BOND)=4174.069 E(ANGL)=3483.090 | | E(DIHE)=3949.038 E(IMPR)=459.124 E(VDW )=806.207 E(ELEC)=-30515.869 | | E(HARM)=0.000 E(CDIH)=22.638 E(NCS )=0.000 E(NOE )=85.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.451 E(kin)=66.639 temperature=2.395 | | Etotal =65.650 grad(E)=0.153 E(BOND)=52.953 E(ANGL)=39.677 | | E(DIHE)=11.740 E(IMPR)=19.657 E(VDW )=39.522 E(ELEC)=86.918 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=6.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4162.102 E(kin)=13246.125 temperature=476.091 | | Etotal =-17408.226 grad(E)=34.387 E(BOND)=4201.737 E(ANGL)=3518.862 | | E(DIHE)=3941.588 E(IMPR)=466.700 E(VDW )=855.956 E(ELEC)=-30497.294 | | E(HARM)=0.000 E(CDIH)=22.026 E(NCS )=0.000 E(NOE )=82.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.771 E(kin)=67.890 temperature=2.440 | | Etotal =160.163 grad(E)=0.183 E(BOND)=62.736 E(ANGL)=57.521 | | E(DIHE)=18.077 E(IMPR)=17.744 E(VDW )=61.059 E(ELEC)=78.406 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=7.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1094821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4262.935 E(kin)=13214.788 temperature=474.965 | | Etotal =-17477.723 grad(E)=34.301 E(BOND)=4192.256 E(ANGL)=3447.202 | | E(DIHE)=3976.974 E(IMPR)=428.186 E(VDW )=860.131 E(ELEC)=-30500.802 | | E(HARM)=0.000 E(CDIH)=34.088 E(NCS )=0.000 E(NOE )=84.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4219.496 E(kin)=13217.727 temperature=475.071 | | Etotal =-17437.223 grad(E)=34.331 E(BOND)=4179.805 E(ANGL)=3500.394 | | E(DIHE)=3952.017 E(IMPR)=426.845 E(VDW )=798.268 E(ELEC)=-30392.117 | | E(HARM)=0.000 E(CDIH)=24.994 E(NCS )=0.000 E(NOE )=72.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.363 E(kin)=57.169 temperature=2.055 | | Etotal =64.301 grad(E)=0.210 E(BOND)=58.213 E(ANGL)=38.242 | | E(DIHE)=13.708 E(IMPR)=6.717 E(VDW )=24.143 E(ELEC)=63.055 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=6.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4181.233 E(kin)=13236.659 temperature=475.751 | | Etotal =-17417.892 grad(E)=34.368 E(BOND)=4194.427 E(ANGL)=3512.706 | | E(DIHE)=3945.065 E(IMPR)=453.415 E(VDW )=836.727 E(ELEC)=-30462.235 | | E(HARM)=0.000 E(CDIH)=23.015 E(NCS )=0.000 E(NOE )=78.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.420 E(kin)=65.889 temperature=2.368 | | Etotal =136.625 grad(E)=0.194 E(BOND)=62.132 E(ANGL)=52.622 | | E(DIHE)=17.454 E(IMPR)=24.040 E(VDW )=58.475 E(ELEC)=88.780 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=8.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1095403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4436.883 E(kin)=13229.090 temperature=475.479 | | Etotal =-17665.973 grad(E)=33.941 E(BOND)=4154.809 E(ANGL)=3450.378 | | E(DIHE)=3929.254 E(IMPR)=457.222 E(VDW )=951.017 E(ELEC)=-30714.871 | | E(HARM)=0.000 E(CDIH)=35.757 E(NCS )=0.000 E(NOE )=70.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4374.199 E(kin)=13236.221 temperature=475.735 | | Etotal =-17610.419 grad(E)=34.241 E(BOND)=4165.926 E(ANGL)=3472.700 | | E(DIHE)=3950.151 E(IMPR)=450.511 E(VDW )=839.710 E(ELEC)=-30585.898 | | E(HARM)=0.000 E(CDIH)=23.390 E(NCS )=0.000 E(NOE )=73.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.237 E(kin)=54.817 temperature=1.970 | | Etotal =74.096 grad(E)=0.235 E(BOND)=75.471 E(ANGL)=60.846 | | E(DIHE)=14.647 E(IMPR)=9.179 E(VDW )=56.470 E(ELEC)=88.297 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=9.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4229.474 E(kin)=13236.549 temperature=475.747 | | Etotal =-17466.024 grad(E)=34.336 E(BOND)=4187.301 E(ANGL)=3502.704 | | E(DIHE)=3946.336 E(IMPR)=452.689 E(VDW )=837.473 E(ELEC)=-30493.150 | | E(HARM)=0.000 E(CDIH)=23.109 E(NCS )=0.000 E(NOE )=77.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.860 E(kin)=63.303 temperature=2.275 | | Etotal =149.407 grad(E)=0.212 E(BOND)=66.869 E(ANGL)=57.467 | | E(DIHE)=16.940 E(IMPR)=21.356 E(VDW )=57.994 E(ELEC)=103.576 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=9.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.01242 0.00677 -0.00069 ang. mom. [amu A/ps] :-267773.60173 -38700.66030 68472.39677 kin. ener. [Kcal/mol] : 0.11181 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4968.533 E(kin)=12488.806 temperature=448.872 | | Etotal =-17457.338 grad(E)=33.594 E(BOND)=4088.344 E(ANGL)=3542.590 | | E(DIHE)=3929.254 E(IMPR)=640.111 E(VDW )=951.017 E(ELEC)=-30714.871 | | E(HARM)=0.000 E(CDIH)=35.757 E(NCS )=0.000 E(NOE )=70.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5652.169 E(kin)=12535.671 temperature=450.556 | | Etotal =-18187.839 grad(E)=33.302 E(BOND)=3984.503 E(ANGL)=3281.256 | | E(DIHE)=3916.792 E(IMPR)=461.601 E(VDW )=812.935 E(ELEC)=-30746.417 | | E(HARM)=0.000 E(CDIH)=23.353 E(NCS )=0.000 E(NOE )=78.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5329.330 E(kin)=12605.868 temperature=453.079 | | Etotal =-17935.198 grad(E)=33.363 E(BOND)=4033.825 E(ANGL)=3336.524 | | E(DIHE)=3932.497 E(IMPR)=536.573 E(VDW )=816.982 E(ELEC)=-30690.318 | | E(HARM)=0.000 E(CDIH)=23.166 E(NCS )=0.000 E(NOE )=75.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.417 E(kin)=68.112 temperature=2.448 | | Etotal =204.304 grad(E)=0.324 E(BOND)=68.733 E(ANGL)=84.345 | | E(DIHE)=12.742 E(IMPR)=45.539 E(VDW )=50.772 E(ELEC)=68.145 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=8.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5728.037 E(kin)=12565.200 temperature=451.617 | | Etotal =-18293.238 grad(E)=33.396 E(BOND)=3924.513 E(ANGL)=3337.527 | | E(DIHE)=3938.828 E(IMPR)=492.559 E(VDW )=949.780 E(ELEC)=-31022.328 | | E(HARM)=0.000 E(CDIH)=27.701 E(NCS )=0.000 E(NOE )=58.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5713.401 E(kin)=12531.636 temperature=450.411 | | Etotal =-18245.037 grad(E)=33.119 E(BOND)=3990.879 E(ANGL)=3290.501 | | E(DIHE)=3932.931 E(IMPR)=482.775 E(VDW )=938.382 E(ELEC)=-30970.287 | | E(HARM)=0.000 E(CDIH)=24.103 E(NCS )=0.000 E(NOE )=65.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.480 E(kin)=64.481 temperature=2.318 | | Etotal =71.304 grad(E)=0.200 E(BOND)=54.570 E(ANGL)=55.809 | | E(DIHE)=12.628 E(IMPR)=16.195 E(VDW )=66.355 E(ELEC)=102.696 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=7.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5521.366 E(kin)=12568.752 temperature=451.745 | | Etotal =-18090.118 grad(E)=33.241 E(BOND)=4012.352 E(ANGL)=3313.512 | | E(DIHE)=3932.714 E(IMPR)=509.674 E(VDW )=877.682 E(ELEC)=-30830.302 | | E(HARM)=0.000 E(CDIH)=23.635 E(NCS )=0.000 E(NOE )=70.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=243.072 E(kin)=76.001 temperature=2.732 | | Etotal =217.744 grad(E)=0.296 E(BOND)=65.667 E(ANGL)=75.126 | | E(DIHE)=12.687 E(IMPR)=43.492 E(VDW )=84.705 E(ELEC)=164.896 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=9.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5984.536 E(kin)=12540.410 temperature=450.726 | | Etotal =-18524.946 grad(E)=32.754 E(BOND)=3811.232 E(ANGL)=3254.713 | | E(DIHE)=3936.052 E(IMPR)=451.397 E(VDW )=929.242 E(ELEC)=-31002.763 | | E(HARM)=0.000 E(CDIH)=22.132 E(NCS )=0.000 E(NOE )=73.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5917.575 E(kin)=12548.490 temperature=451.017 | | Etotal =-18466.065 grad(E)=32.932 E(BOND)=3963.713 E(ANGL)=3274.798 | | E(DIHE)=3917.583 E(IMPR)=470.366 E(VDW )=971.146 E(ELEC)=-31166.242 | | E(HARM)=0.000 E(CDIH)=23.828 E(NCS )=0.000 E(NOE )=78.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.477 E(kin)=56.756 temperature=2.040 | | Etotal =62.931 grad(E)=0.179 E(BOND)=57.493 E(ANGL)=45.835 | | E(DIHE)=14.090 E(IMPR)=10.991 E(VDW )=26.250 E(ELEC)=59.602 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=12.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5653.436 E(kin)=12561.998 temperature=451.502 | | Etotal =-18215.433 grad(E)=33.138 E(BOND)=3996.139 E(ANGL)=3300.608 | | E(DIHE)=3927.670 E(IMPR)=496.571 E(VDW )=908.837 E(ELEC)=-30942.282 | | E(HARM)=0.000 E(CDIH)=23.699 E(NCS )=0.000 E(NOE )=73.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=275.142 E(kin)=70.822 temperature=2.545 | | Etotal =253.646 grad(E)=0.300 E(BOND)=67.099 E(ANGL)=69.253 | | E(DIHE)=14.979 E(IMPR)=40.555 E(VDW )=83.392 E(ELEC)=210.690 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=11.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1099003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5920.151 E(kin)=12539.644 temperature=450.699 | | Etotal =-18459.795 grad(E)=32.762 E(BOND)=3976.888 E(ANGL)=3340.981 | | E(DIHE)=3891.795 E(IMPR)=498.763 E(VDW )=996.614 E(ELEC)=-31245.708 | | E(HARM)=0.000 E(CDIH)=16.358 E(NCS )=0.000 E(NOE )=64.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5942.544 E(kin)=12513.128 temperature=449.746 | | Etotal =-18455.672 grad(E)=32.898 E(BOND)=3975.122 E(ANGL)=3286.169 | | E(DIHE)=3905.042 E(IMPR)=468.786 E(VDW )=979.092 E(ELEC)=-31157.582 | | E(HARM)=0.000 E(CDIH)=19.558 E(NCS )=0.000 E(NOE )=68.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.822 E(kin)=63.306 temperature=2.275 | | Etotal =69.807 grad(E)=0.214 E(BOND)=56.601 E(ANGL)=54.477 | | E(DIHE)=14.443 E(IMPR)=14.208 E(VDW )=23.298 E(ELEC)=89.531 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=4.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5725.713 E(kin)=12549.780 temperature=451.063 | | Etotal =-18275.493 grad(E)=33.078 E(BOND)=3990.885 E(ANGL)=3296.998 | | E(DIHE)=3922.013 E(IMPR)=489.625 E(VDW )=926.400 E(ELEC)=-30996.107 | | E(HARM)=0.000 E(CDIH)=22.664 E(NCS )=0.000 E(NOE )=72.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.863 E(kin)=72.191 temperature=2.595 | | Etotal =245.545 grad(E)=0.300 E(BOND)=65.272 E(ANGL)=66.166 | | E(DIHE)=17.789 E(IMPR)=37.799 E(VDW )=79.226 E(ELEC)=209.733 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=10.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.01711 0.00716 0.02819 ang. mom. [amu A/ps] : 121526.07427 2041.08721 -95873.20796 kin. ener. [Kcal/mol] : 0.63510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6491.231 E(kin)=11740.849 temperature=421.989 | | Etotal =-18232.080 grad(E)=32.500 E(BOND)=3913.420 E(ANGL)=3432.658 | | E(DIHE)=3891.795 E(IMPR)=698.268 E(VDW )=996.614 E(ELEC)=-31245.708 | | E(HARM)=0.000 E(CDIH)=16.358 E(NCS )=0.000 E(NOE )=64.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1100266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7121.972 E(kin)=11801.289 temperature=424.161 | | Etotal =-18923.261 grad(E)=32.071 E(BOND)=3808.097 E(ANGL)=3128.540 | | E(DIHE)=3926.918 E(IMPR)=543.002 E(VDW )=934.020 E(ELEC)=-31356.526 | | E(HARM)=0.000 E(CDIH)=18.706 E(NCS )=0.000 E(NOE )=73.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6884.066 E(kin)=11903.417 temperature=427.832 | | Etotal =-18787.483 grad(E)=32.090 E(BOND)=3852.151 E(ANGL)=3180.471 | | E(DIHE)=3912.295 E(IMPR)=561.134 E(VDW )=947.170 E(ELEC)=-31335.722 | | E(HARM)=0.000 E(CDIH)=22.309 E(NCS )=0.000 E(NOE )=72.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.468 E(kin)=95.495 temperature=3.432 | | Etotal =206.077 grad(E)=0.239 E(BOND)=56.302 E(ANGL)=94.339 | | E(DIHE)=8.968 E(IMPR)=38.882 E(VDW )=27.568 E(ELEC)=56.146 | | E(HARM)=0.000 E(CDIH)=5.887 E(NCS )=0.000 E(NOE )=4.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1099709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7354.975 E(kin)=11829.172 temperature=425.163 | | Etotal =-19184.147 grad(E)=31.679 E(BOND)=3765.522 E(ANGL)=3091.016 | | E(DIHE)=3901.142 E(IMPR)=537.986 E(VDW )=1006.539 E(ELEC)=-31564.473 | | E(HARM)=0.000 E(CDIH)=21.294 E(NCS )=0.000 E(NOE )=56.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7251.050 E(kin)=11853.454 temperature=426.036 | | Etotal =-19104.504 grad(E)=31.813 E(BOND)=3811.916 E(ANGL)=3105.257 | | E(DIHE)=3920.775 E(IMPR)=520.722 E(VDW )=991.217 E(ELEC)=-31544.158 | | E(HARM)=0.000 E(CDIH)=19.323 E(NCS )=0.000 E(NOE )=70.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.615 E(kin)=43.504 temperature=1.564 | | Etotal =70.133 grad(E)=0.138 E(BOND)=45.187 E(ANGL)=32.832 | | E(DIHE)=11.590 E(IMPR)=12.764 E(VDW )=42.033 E(ELEC)=67.943 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=10.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7067.558 E(kin)=11878.435 temperature=426.934 | | Etotal =-18945.994 grad(E)=31.951 E(BOND)=3832.034 E(ANGL)=3142.864 | | E(DIHE)=3916.535 E(IMPR)=540.928 E(VDW )=969.194 E(ELEC)=-31439.940 | | E(HARM)=0.000 E(CDIH)=20.816 E(NCS )=0.000 E(NOE )=71.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=247.467 E(kin)=78.295 temperature=2.814 | | Etotal =220.950 grad(E)=0.239 E(BOND)=54.869 E(ANGL)=80.020 | | E(DIHE)=11.196 E(IMPR)=35.294 E(VDW )=41.814 E(ELEC)=121.432 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=8.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1100135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7568.222 E(kin)=11899.592 temperature=427.694 | | Etotal =-19467.814 grad(E)=31.557 E(BOND)=3735.875 E(ANGL)=3063.174 | | E(DIHE)=3907.555 E(IMPR)=572.603 E(VDW )=1038.395 E(ELEC)=-31876.833 | | E(HARM)=0.000 E(CDIH)=26.767 E(NCS )=0.000 E(NOE )=64.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7476.259 E(kin)=11852.832 temperature=426.014 | | Etotal =-19329.091 grad(E)=31.693 E(BOND)=3796.098 E(ANGL)=3083.557 | | E(DIHE)=3901.290 E(IMPR)=542.508 E(VDW )=1089.527 E(ELEC)=-31830.249 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=66.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.178 E(kin)=60.951 temperature=2.191 | | Etotal =104.263 grad(E)=0.118 E(BOND)=50.389 E(ANGL)=41.784 | | E(DIHE)=6.556 E(IMPR)=12.187 E(VDW )=34.516 E(ELEC)=92.896 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=3.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7203.792 E(kin)=11869.901 temperature=426.627 | | Etotal =-19073.693 grad(E)=31.865 E(BOND)=3820.055 E(ANGL)=3123.095 | | E(DIHE)=3911.454 E(IMPR)=541.455 E(VDW )=1009.305 E(ELEC)=-31570.043 | | E(HARM)=0.000 E(CDIH)=20.944 E(NCS )=0.000 E(NOE )=70.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=284.323 E(kin)=73.964 temperature=2.658 | | Etotal =262.266 grad(E)=0.240 E(BOND)=56.039 E(ANGL)=75.049 | | E(DIHE)=12.229 E(IMPR)=29.674 E(VDW )=69.142 E(ELEC)=215.779 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=7.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1102083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7642.911 E(kin)=11791.137 temperature=423.796 | | Etotal =-19434.047 grad(E)=31.725 E(BOND)=3831.258 E(ANGL)=3060.797 | | E(DIHE)=3898.853 E(IMPR)=538.359 E(VDW )=1056.507 E(ELEC)=-31909.455 | | E(HARM)=0.000 E(CDIH)=25.889 E(NCS )=0.000 E(NOE )=63.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7612.865 E(kin)=11831.506 temperature=425.247 | | Etotal =-19444.370 grad(E)=31.587 E(BOND)=3770.720 E(ANGL)=3066.675 | | E(DIHE)=3901.881 E(IMPR)=538.853 E(VDW )=1029.838 E(ELEC)=-31840.029 | | E(HARM)=0.000 E(CDIH)=21.723 E(NCS )=0.000 E(NOE )=65.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.064 E(kin)=39.174 temperature=1.408 | | Etotal =43.468 grad(E)=0.080 E(BOND)=41.276 E(ANGL)=33.144 | | E(DIHE)=8.270 E(IMPR)=13.276 E(VDW )=40.510 E(ELEC)=29.182 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=3.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7306.060 E(kin)=11860.302 temperature=426.282 | | Etotal =-19166.362 grad(E)=31.795 E(BOND)=3807.721 E(ANGL)=3108.990 | | E(DIHE)=3909.060 E(IMPR)=540.804 E(VDW )=1014.438 E(ELEC)=-31637.540 | | E(HARM)=0.000 E(CDIH)=21.139 E(NCS )=0.000 E(NOE )=69.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.605 E(kin)=69.015 temperature=2.481 | | Etotal =278.968 grad(E)=0.244 E(BOND)=56.900 E(ANGL)=71.384 | | E(DIHE)=12.101 E(IMPR)=26.565 E(VDW )=63.834 E(ELEC)=220.909 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.00135 0.02340 -0.00075 ang. mom. [amu A/ps] :-305626.18957 44575.73451 605644.34438 kin. ener. [Kcal/mol] : 0.30679 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8060.993 E(kin)=11136.323 temperature=400.261 | | Etotal =-19197.316 grad(E)=31.511 E(BOND)=3770.238 E(ANGL)=3143.205 | | E(DIHE)=3898.853 E(IMPR)=753.703 E(VDW )=1056.507 E(ELEC)=-31909.455 | | E(HARM)=0.000 E(CDIH)=25.889 E(NCS )=0.000 E(NOE )=63.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1105128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8789.989 E(kin)=11180.309 temperature=401.842 | | Etotal =-19970.299 grad(E)=30.669 E(BOND)=3647.402 E(ANGL)=2905.947 | | E(DIHE)=3898.744 E(IMPR)=568.224 E(VDW )=999.167 E(ELEC)=-32071.730 | | E(HARM)=0.000 E(CDIH)=20.953 E(NCS )=0.000 E(NOE )=60.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8496.802 E(kin)=11218.506 temperature=403.215 | | Etotal =-19715.308 grad(E)=30.950 E(BOND)=3690.537 E(ANGL)=2931.253 | | E(DIHE)=3917.408 E(IMPR)=598.913 E(VDW )=977.588 E(ELEC)=-31924.134 | | E(HARM)=0.000 E(CDIH)=23.722 E(NCS )=0.000 E(NOE )=69.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.313 E(kin)=54.025 temperature=1.942 | | Etotal =191.226 grad(E)=0.227 E(BOND)=38.372 E(ANGL)=73.496 | | E(DIHE)=21.095 E(IMPR)=44.353 E(VDW )=23.426 E(ELEC)=66.497 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=5.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1106416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8965.732 E(kin)=11224.279 temperature=403.422 | | Etotal =-20190.010 grad(E)=30.361 E(BOND)=3615.082 E(ANGL)=2853.406 | | E(DIHE)=3918.367 E(IMPR)=533.110 E(VDW )=1177.049 E(ELEC)=-32379.170 | | E(HARM)=0.000 E(CDIH)=22.327 E(NCS )=0.000 E(NOE )=69.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8899.786 E(kin)=11151.434 temperature=400.804 | | Etotal =-20051.220 grad(E)=30.678 E(BOND)=3653.599 E(ANGL)=2890.308 | | E(DIHE)=3920.637 E(IMPR)=545.154 E(VDW )=1083.468 E(ELEC)=-32231.000 | | E(HARM)=0.000 E(CDIH)=21.763 E(NCS )=0.000 E(NOE )=64.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.325 E(kin)=51.382 temperature=1.847 | | Etotal =69.331 grad(E)=0.159 E(BOND)=31.949 E(ANGL)=30.758 | | E(DIHE)=11.460 E(IMPR)=14.725 E(VDW )=52.515 E(ELEC)=92.666 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=4.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8698.294 E(kin)=11184.970 temperature=402.009 | | Etotal =-19883.264 grad(E)=30.814 E(BOND)=3672.068 E(ANGL)=2910.780 | | E(DIHE)=3919.022 E(IMPR)=572.033 E(VDW )=1030.528 E(ELEC)=-32077.567 | | E(HARM)=0.000 E(CDIH)=22.742 E(NCS )=0.000 E(NOE )=67.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=257.360 E(kin)=62.483 temperature=2.246 | | Etotal =221.125 grad(E)=0.239 E(BOND)=39.846 E(ANGL)=59.941 | | E(DIHE)=17.052 E(IMPR)=42.597 E(VDW )=66.753 E(ELEC)=173.338 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1107477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9223.845 E(kin)=11179.453 temperature=401.811 | | Etotal =-20403.298 grad(E)=30.269 E(BOND)=3604.826 E(ANGL)=2779.497 | | E(DIHE)=3871.104 E(IMPR)=537.512 E(VDW )=1175.828 E(ELEC)=-32472.634 | | E(HARM)=0.000 E(CDIH)=30.113 E(NCS )=0.000 E(NOE )=70.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9100.606 E(kin)=11160.512 temperature=401.130 | | Etotal =-20261.118 grad(E)=30.531 E(BOND)=3637.577 E(ANGL)=2843.381 | | E(DIHE)=3914.324 E(IMPR)=526.901 E(VDW )=1192.906 E(ELEC)=-32463.940 | | E(HARM)=0.000 E(CDIH)=22.437 E(NCS )=0.000 E(NOE )=65.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.620 E(kin)=35.880 temperature=1.290 | | Etotal =70.526 grad(E)=0.119 E(BOND)=34.287 E(ANGL)=25.568 | | E(DIHE)=16.060 E(IMPR)=10.082 E(VDW )=37.220 E(ELEC)=31.362 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8832.398 E(kin)=11176.818 temperature=401.716 | | Etotal =-20009.216 grad(E)=30.720 E(BOND)=3660.571 E(ANGL)=2888.314 | | E(DIHE)=3917.456 E(IMPR)=556.989 E(VDW )=1084.654 E(ELEC)=-32206.358 | | E(HARM)=0.000 E(CDIH)=22.641 E(NCS )=0.000 E(NOE )=66.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=285.288 E(kin)=56.256 temperature=2.022 | | Etotal =256.872 grad(E)=0.246 E(BOND)=41.408 E(ANGL)=60.189 | | E(DIHE)=16.874 E(IMPR)=41.185 E(VDW )=96.393 E(ELEC)=231.372 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=5.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1110904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9195.927 E(kin)=11148.886 temperature=400.712 | | Etotal =-20344.813 grad(E)=30.289 E(BOND)=3596.683 E(ANGL)=2845.417 | | E(DIHE)=3937.970 E(IMPR)=541.269 E(VDW )=1144.867 E(ELEC)=-32510.278 | | E(HARM)=0.000 E(CDIH)=26.305 E(NCS )=0.000 E(NOE )=72.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9227.752 E(kin)=11123.785 temperature=399.810 | | Etotal =-20351.536 grad(E)=30.438 E(BOND)=3632.134 E(ANGL)=2833.353 | | E(DIHE)=3930.040 E(IMPR)=542.783 E(VDW )=1149.286 E(ELEC)=-32532.635 | | E(HARM)=0.000 E(CDIH)=22.218 E(NCS )=0.000 E(NOE )=71.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.645 E(kin)=42.976 temperature=1.545 | | Etotal =45.110 grad(E)=0.114 E(BOND)=37.404 E(ANGL)=38.589 | | E(DIHE)=24.670 E(IMPR)=14.646 E(VDW )=35.140 E(ELEC)=25.609 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=8.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8931.236 E(kin)=11163.559 temperature=401.240 | | Etotal =-20094.796 grad(E)=30.649 E(BOND)=3653.462 E(ANGL)=2874.574 | | E(DIHE)=3920.602 E(IMPR)=553.438 E(VDW )=1100.812 E(ELEC)=-32287.927 | | E(HARM)=0.000 E(CDIH)=22.535 E(NCS )=0.000 E(NOE )=67.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=300.726 E(kin)=57.988 temperature=2.084 | | Etotal =268.268 grad(E)=0.252 E(BOND)=42.278 E(ANGL)=60.462 | | E(DIHE)=19.884 E(IMPR)=36.927 E(VDW )=89.781 E(ELEC)=245.508 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00715 -0.01388 -0.01882 ang. mom. [amu A/ps] : 188164.89478-120717.10748 416546.18085 kin. ener. [Kcal/mol] : 0.33360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9747.649 E(kin)=10358.970 temperature=372.321 | | Etotal =-20106.619 grad(E)=30.164 E(BOND)=3541.860 E(ANGL)=2921.925 | | E(DIHE)=3937.970 E(IMPR)=757.777 E(VDW )=1144.867 E(ELEC)=-32510.278 | | E(HARM)=0.000 E(CDIH)=26.305 E(NCS )=0.000 E(NOE )=72.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1114068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10394.135 E(kin)=10508.470 temperature=377.695 | | Etotal =-20902.604 grad(E)=29.653 E(BOND)=3495.843 E(ANGL)=2685.065 | | E(DIHE)=3934.073 E(IMPR)=485.494 E(VDW )=1154.585 E(ELEC)=-32746.955 | | E(HARM)=0.000 E(CDIH)=18.648 E(NCS )=0.000 E(NOE )=70.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10095.487 E(kin)=10516.339 temperature=377.977 | | Etotal =-20611.826 grad(E)=29.911 E(BOND)=3547.559 E(ANGL)=2754.660 | | E(DIHE)=3945.566 E(IMPR)=566.707 E(VDW )=1125.377 E(ELEC)=-32641.542 | | E(HARM)=0.000 E(CDIH)=19.391 E(NCS )=0.000 E(NOE )=70.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.979 E(kin)=49.409 temperature=1.776 | | Etotal =199.133 grad(E)=0.176 E(BOND)=45.639 E(ANGL)=62.284 | | E(DIHE)=12.576 E(IMPR)=49.645 E(VDW )=24.995 E(ELEC)=111.009 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1115468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10587.690 E(kin)=10454.940 temperature=375.771 | | Etotal =-21042.629 grad(E)=29.328 E(BOND)=3475.543 E(ANGL)=2678.141 | | E(DIHE)=3930.733 E(IMPR)=529.373 E(VDW )=1280.485 E(ELEC)=-33041.719 | | E(HARM)=0.000 E(CDIH)=20.452 E(NCS )=0.000 E(NOE )=84.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10522.090 E(kin)=10454.275 temperature=375.747 | | Etotal =-20976.365 grad(E)=29.617 E(BOND)=3512.548 E(ANGL)=2696.467 | | E(DIHE)=3926.963 E(IMPR)=514.200 E(VDW )=1246.849 E(ELEC)=-32961.303 | | E(HARM)=0.000 E(CDIH)=20.036 E(NCS )=0.000 E(NOE )=67.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.744 E(kin)=53.892 temperature=1.937 | | Etotal =70.628 grad(E)=0.163 E(BOND)=38.427 E(ANGL)=34.489 | | E(DIHE)=11.609 E(IMPR)=14.722 E(VDW )=49.314 E(ELEC)=97.946 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=6.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10308.788 E(kin)=10485.307 temperature=376.862 | | Etotal =-20794.095 grad(E)=29.764 E(BOND)=3530.054 E(ANGL)=2725.563 | | E(DIHE)=3936.265 E(IMPR)=540.453 E(VDW )=1186.113 E(ELEC)=-32801.423 | | E(HARM)=0.000 E(CDIH)=19.713 E(NCS )=0.000 E(NOE )=69.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=263.253 E(kin)=60.297 temperature=2.167 | | Etotal =235.676 grad(E)=0.225 E(BOND)=45.675 E(ANGL)=58.146 | | E(DIHE)=15.264 E(IMPR)=45.055 E(VDW )=72.230 E(ELEC)=191.102 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1117062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10675.599 E(kin)=10469.192 temperature=376.283 | | Etotal =-21144.791 grad(E)=29.497 E(BOND)=3460.369 E(ANGL)=2710.672 | | E(DIHE)=3923.742 E(IMPR)=533.721 E(VDW )=1346.106 E(ELEC)=-33205.549 | | E(HARM)=0.000 E(CDIH)=24.490 E(NCS )=0.000 E(NOE )=61.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10623.979 E(kin)=10445.600 temperature=375.435 | | Etotal =-21069.579 grad(E)=29.558 E(BOND)=3504.882 E(ANGL)=2683.827 | | E(DIHE)=3946.101 E(IMPR)=512.526 E(VDW )=1292.614 E(ELEC)=-33099.665 | | E(HARM)=0.000 E(CDIH)=21.010 E(NCS )=0.000 E(NOE )=69.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.885 E(kin)=35.647 temperature=1.281 | | Etotal =45.293 grad(E)=0.089 E(BOND)=50.133 E(ANGL)=34.379 | | E(DIHE)=11.425 E(IMPR)=20.159 E(VDW )=44.807 E(ELEC)=70.702 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=6.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10413.852 E(kin)=10472.071 temperature=376.386 | | Etotal =-20885.923 grad(E)=29.696 E(BOND)=3521.663 E(ANGL)=2711.651 | | E(DIHE)=3939.544 E(IMPR)=531.144 E(VDW )=1221.613 E(ELEC)=-32900.837 | | E(HARM)=0.000 E(CDIH)=20.146 E(NCS )=0.000 E(NOE )=69.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=261.908 E(kin)=56.549 temperature=2.032 | | Etotal =233.618 grad(E)=0.214 E(BOND)=48.676 E(ANGL)=55.091 | | E(DIHE)=14.843 E(IMPR)=40.768 E(VDW )=81.657 E(ELEC)=213.961 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=5.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10786.086 E(kin)=10463.247 temperature=376.069 | | Etotal =-21249.333 grad(E)=29.345 E(BOND)=3372.516 E(ANGL)=2657.980 | | E(DIHE)=3905.391 E(IMPR)=548.852 E(VDW )=1402.602 E(ELEC)=-33236.555 | | E(HARM)=0.000 E(CDIH)=22.405 E(NCS )=0.000 E(NOE )=77.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10822.397 E(kin)=10446.785 temperature=375.478 | | Etotal =-21269.183 grad(E)=29.466 E(BOND)=3477.408 E(ANGL)=2652.393 | | E(DIHE)=3911.011 E(IMPR)=536.177 E(VDW )=1282.206 E(ELEC)=-33220.014 | | E(HARM)=0.000 E(CDIH)=20.350 E(NCS )=0.000 E(NOE )=71.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.349 E(kin)=54.863 temperature=1.972 | | Etotal =65.168 grad(E)=0.117 E(BOND)=55.217 E(ANGL)=36.054 | | E(DIHE)=10.027 E(IMPR)=10.622 E(VDW )=61.327 E(ELEC)=51.007 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=5.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10515.988 E(kin)=10465.750 temperature=376.159 | | Etotal =-20981.738 grad(E)=29.638 E(BOND)=3510.600 E(ANGL)=2696.837 | | E(DIHE)=3932.410 E(IMPR)=532.402 E(VDW )=1236.762 E(ELEC)=-32980.631 | | E(HARM)=0.000 E(CDIH)=20.197 E(NCS )=0.000 E(NOE )=69.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=289.557 E(kin)=57.190 temperature=2.056 | | Etotal =263.697 grad(E)=0.218 E(BOND)=53.912 E(ANGL)=57.094 | | E(DIHE)=18.521 E(IMPR)=35.770 E(VDW )=81.422 E(ELEC)=232.565 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=5.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.00361 0.00351 0.00285 ang. mom. [amu A/ps] : 71604.85512-115934.54651 -1488.09368 kin. ener. [Kcal/mol] : 0.01865 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11266.579 E(kin)=9738.636 temperature=350.025 | | Etotal =-21005.215 grad(E)=29.318 E(BOND)=3320.949 E(ANGL)=2734.125 | | E(DIHE)=3905.391 E(IMPR)=768.393 E(VDW )=1402.602 E(ELEC)=-33236.555 | | E(HARM)=0.000 E(CDIH)=22.405 E(NCS )=0.000 E(NOE )=77.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1124214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12108.917 E(kin)=9811.758 temperature=352.653 | | Etotal =-21920.675 grad(E)=28.536 E(BOND)=3245.344 E(ANGL)=2489.489 | | E(DIHE)=3950.182 E(IMPR)=508.895 E(VDW )=1330.249 E(ELEC)=-33530.267 | | E(HARM)=0.000 E(CDIH)=18.736 E(NCS )=0.000 E(NOE )=66.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11768.906 E(kin)=9842.798 temperature=353.769 | | Etotal =-21611.705 grad(E)=28.874 E(BOND)=3353.411 E(ANGL)=2575.725 | | E(DIHE)=3943.256 E(IMPR)=564.114 E(VDW )=1261.335 E(ELEC)=-33398.217 | | E(HARM)=0.000 E(CDIH)=18.905 E(NCS )=0.000 E(NOE )=69.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=279.855 E(kin)=66.117 temperature=2.376 | | Etotal =250.205 grad(E)=0.250 E(BOND)=50.242 E(ANGL)=72.531 | | E(DIHE)=20.511 E(IMPR)=48.715 E(VDW )=61.124 E(ELEC)=104.351 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=8.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1123546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12285.552 E(kin)=9674.930 temperature=347.736 | | Etotal =-21960.483 grad(E)=28.709 E(BOND)=3283.776 E(ANGL)=2557.536 | | E(DIHE)=3945.131 E(IMPR)=518.301 E(VDW )=1318.192 E(ELEC)=-33663.577 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=66.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12193.547 E(kin)=9757.380 temperature=350.699 | | Etotal =-21950.928 grad(E)=28.565 E(BOND)=3313.401 E(ANGL)=2523.022 | | E(DIHE)=3949.831 E(IMPR)=533.811 E(VDW )=1315.944 E(ELEC)=-33672.140 | | E(HARM)=0.000 E(CDIH)=17.654 E(NCS )=0.000 E(NOE )=67.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.463 E(kin)=63.288 temperature=2.275 | | Etotal =92.101 grad(E)=0.168 E(BOND)=57.422 E(ANGL)=43.023 | | E(DIHE)=9.363 E(IMPR)=9.846 E(VDW )=49.818 E(ELEC)=43.795 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=6.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11981.227 E(kin)=9800.089 temperature=352.234 | | Etotal =-21781.316 grad(E)=28.720 E(BOND)=3333.406 E(ANGL)=2549.373 | | E(DIHE)=3946.544 E(IMPR)=548.963 E(VDW )=1288.640 E(ELEC)=-33535.179 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=68.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=294.606 E(kin)=77.540 temperature=2.787 | | Etotal =253.595 grad(E)=0.263 E(BOND)=57.541 E(ANGL)=65.194 | | E(DIHE)=16.279 E(IMPR)=38.270 E(VDW )=62.085 E(ELEC)=158.626 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=7.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1123627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12434.082 E(kin)=9788.136 temperature=351.804 | | Etotal =-22222.217 grad(E)=28.369 E(BOND)=3214.290 E(ANGL)=2535.938 | | E(DIHE)=3950.448 E(IMPR)=515.650 E(VDW )=1394.962 E(ELEC)=-33898.102 | | E(HARM)=0.000 E(CDIH)=19.529 E(NCS )=0.000 E(NOE )=45.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12342.604 E(kin)=9757.732 temperature=350.712 | | Etotal =-22100.336 grad(E)=28.483 E(BOND)=3298.831 E(ANGL)=2537.908 | | E(DIHE)=3945.692 E(IMPR)=516.560 E(VDW )=1378.849 E(ELEC)=-33856.528 | | E(HARM)=0.000 E(CDIH)=18.294 E(NCS )=0.000 E(NOE )=60.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.500 E(kin)=37.419 temperature=1.345 | | Etotal =69.849 grad(E)=0.098 E(BOND)=47.623 E(ANGL)=28.498 | | E(DIHE)=7.522 E(IMPR)=17.493 E(VDW )=57.769 E(ELEC)=110.030 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=6.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12101.686 E(kin)=9785.970 temperature=351.727 | | Etotal =-21887.656 grad(E)=28.641 E(BOND)=3321.881 E(ANGL)=2545.551 | | E(DIHE)=3946.260 E(IMPR)=538.162 E(VDW )=1318.709 E(ELEC)=-33642.295 | | E(HARM)=0.000 E(CDIH)=18.284 E(NCS )=0.000 E(NOE )=65.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=296.495 E(kin)=69.812 temperature=2.509 | | Etotal =259.068 grad(E)=0.249 E(BOND)=56.824 E(ANGL)=55.977 | | E(DIHE)=13.989 E(IMPR)=36.218 E(VDW )=74.098 E(ELEC)=209.184 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=8.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1126519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12630.072 E(kin)=9784.875 temperature=351.687 | | Etotal =-22414.948 grad(E)=28.379 E(BOND)=3309.269 E(ANGL)=2450.291 | | E(DIHE)=3949.036 E(IMPR)=495.474 E(VDW )=1407.346 E(ELEC)=-34108.936 | | E(HARM)=0.000 E(CDIH)=18.518 E(NCS )=0.000 E(NOE )=64.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12504.178 E(kin)=9763.139 temperature=350.906 | | Etotal =-22267.317 grad(E)=28.332 E(BOND)=3290.660 E(ANGL)=2505.641 | | E(DIHE)=3961.021 E(IMPR)=524.771 E(VDW )=1399.576 E(ELEC)=-34028.603 | | E(HARM)=0.000 E(CDIH)=18.995 E(NCS )=0.000 E(NOE )=60.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.956 E(kin)=37.735 temperature=1.356 | | Etotal =72.042 grad(E)=0.126 E(BOND)=56.584 E(ANGL)=34.264 | | E(DIHE)=9.571 E(IMPR)=13.136 E(VDW )=20.338 E(ELEC)=64.097 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12202.309 E(kin)=9780.262 temperature=351.521 | | Etotal =-21982.571 grad(E)=28.563 E(BOND)=3314.076 E(ANGL)=2535.574 | | E(DIHE)=3949.950 E(IMPR)=534.814 E(VDW )=1338.926 E(ELEC)=-33738.872 | | E(HARM)=0.000 E(CDIH)=18.462 E(NCS )=0.000 E(NOE )=64.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=311.183 E(kin)=64.102 temperature=2.304 | | Etotal =280.466 grad(E)=0.261 E(BOND)=58.352 E(ANGL)=54.242 | | E(DIHE)=14.509 E(IMPR)=32.566 E(VDW )=73.807 E(ELEC)=248.650 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=7.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.03617 0.00301 -0.01156 ang. mom. [amu A/ps] : 1071.34971-129148.30280 7083.83001 kin. ener. [Kcal/mol] : 0.80921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13111.357 E(kin)=9083.579 temperature=326.481 | | Etotal =-22194.936 grad(E)=28.412 E(BOND)=3260.487 E(ANGL)=2520.896 | | E(DIHE)=3949.036 E(IMPR)=693.664 E(VDW )=1407.346 E(ELEC)=-34108.936 | | E(HARM)=0.000 E(CDIH)=18.518 E(NCS )=0.000 E(NOE )=64.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1129662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13853.569 E(kin)=9018.553 temperature=324.144 | | Etotal =-22872.122 grad(E)=27.786 E(BOND)=3185.001 E(ANGL)=2385.345 | | E(DIHE)=3920.865 E(IMPR)=507.916 E(VDW )=1596.592 E(ELEC)=-34547.151 | | E(HARM)=0.000 E(CDIH)=18.685 E(NCS )=0.000 E(NOE )=60.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13526.101 E(kin)=9132.005 temperature=328.222 | | Etotal =-22658.106 grad(E)=27.975 E(BOND)=3215.579 E(ANGL)=2424.057 | | E(DIHE)=3944.778 E(IMPR)=537.988 E(VDW )=1429.525 E(ELEC)=-34294.123 | | E(HARM)=0.000 E(CDIH)=18.116 E(NCS )=0.000 E(NOE )=65.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.912 E(kin)=46.943 temperature=1.687 | | Etotal =218.860 grad(E)=0.226 E(BOND)=38.615 E(ANGL)=51.705 | | E(DIHE)=11.304 E(IMPR)=41.686 E(VDW )=56.643 E(ELEC)=125.661 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=4.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1131526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14054.226 E(kin)=9050.984 temperature=325.310 | | Etotal =-23105.210 grad(E)=27.733 E(BOND)=3147.869 E(ANGL)=2388.254 | | E(DIHE)=3927.570 E(IMPR)=506.565 E(VDW )=1550.867 E(ELEC)=-34709.160 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=68.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13910.037 E(kin)=9068.619 temperature=325.944 | | Etotal =-22978.655 grad(E)=27.691 E(BOND)=3191.791 E(ANGL)=2380.825 | | E(DIHE)=3923.642 E(IMPR)=512.714 E(VDW )=1631.083 E(ELEC)=-34698.385 | | E(HARM)=0.000 E(CDIH)=18.060 E(NCS )=0.000 E(NOE )=61.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.218 E(kin)=41.146 temperature=1.479 | | Etotal =91.742 grad(E)=0.105 E(BOND)=37.126 E(ANGL)=25.044 | | E(DIHE)=8.209 E(IMPR)=13.340 E(VDW )=29.834 E(ELEC)=67.282 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=3.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13718.069 E(kin)=9100.312 temperature=327.083 | | Etotal =-22818.381 grad(E)=27.833 E(BOND)=3203.685 E(ANGL)=2402.441 | | E(DIHE)=3934.210 E(IMPR)=525.351 E(VDW )=1530.304 E(ELEC)=-34496.254 | | E(HARM)=0.000 E(CDIH)=18.088 E(NCS )=0.000 E(NOE )=63.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=259.578 E(kin)=54.339 temperature=1.953 | | Etotal =232.048 grad(E)=0.226 E(BOND)=39.701 E(ANGL)=46.017 | | E(DIHE)=14.466 E(IMPR)=33.430 E(VDW )=110.479 E(ELEC)=225.866 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1134857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14266.884 E(kin)=9099.704 temperature=327.061 | | Etotal =-23366.588 grad(E)=27.280 E(BOND)=3130.601 E(ANGL)=2291.744 | | E(DIHE)=3936.912 E(IMPR)=474.796 E(VDW )=1537.686 E(ELEC)=-34824.183 | | E(HARM)=0.000 E(CDIH)=18.896 E(NCS )=0.000 E(NOE )=66.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14130.307 E(kin)=9068.233 temperature=325.930 | | Etotal =-23198.541 grad(E)=27.509 E(BOND)=3160.102 E(ANGL)=2341.370 | | E(DIHE)=3925.546 E(IMPR)=490.726 E(VDW )=1549.944 E(ELEC)=-34748.854 | | E(HARM)=0.000 E(CDIH)=18.932 E(NCS )=0.000 E(NOE )=63.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.242 E(kin)=39.250 temperature=1.411 | | Etotal =79.754 grad(E)=0.151 E(BOND)=28.295 E(ANGL)=43.743 | | E(DIHE)=11.253 E(IMPR)=18.040 E(VDW )=20.339 E(ELEC)=29.455 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=5.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13855.482 E(kin)=9089.619 temperature=326.698 | | Etotal =-22945.101 grad(E)=27.725 E(BOND)=3189.157 E(ANGL)=2382.084 | | E(DIHE)=3931.322 E(IMPR)=513.809 E(VDW )=1536.851 E(ELEC)=-34580.454 | | E(HARM)=0.000 E(CDIH)=18.370 E(NCS )=0.000 E(NOE )=63.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=289.443 E(kin)=52.064 temperature=1.871 | | Etotal =264.828 grad(E)=0.255 E(BOND)=41.710 E(ANGL)=53.650 | | E(DIHE)=14.086 E(IMPR)=33.465 E(VDW )=91.437 E(ELEC)=220.179 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=5.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1137887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14292.910 E(kin)=9026.471 temperature=324.429 | | Etotal =-23319.381 grad(E)=27.366 E(BOND)=3170.660 E(ANGL)=2366.495 | | E(DIHE)=3909.805 E(IMPR)=510.913 E(VDW )=1561.270 E(ELEC)=-34919.291 | | E(HARM)=0.000 E(CDIH)=13.952 E(NCS )=0.000 E(NOE )=66.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14282.180 E(kin)=9044.045 temperature=325.060 | | Etotal =-23326.226 grad(E)=27.424 E(BOND)=3160.596 E(ANGL)=2348.013 | | E(DIHE)=3922.063 E(IMPR)=478.926 E(VDW )=1565.661 E(ELEC)=-34885.714 | | E(HARM)=0.000 E(CDIH)=17.332 E(NCS )=0.000 E(NOE )=66.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.729 E(kin)=35.609 temperature=1.280 | | Etotal =36.021 grad(E)=0.148 E(BOND)=30.686 E(ANGL)=36.266 | | E(DIHE)=10.307 E(IMPR)=14.414 E(VDW )=18.895 E(ELEC)=22.679 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=9.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13962.156 E(kin)=9078.226 temperature=326.289 | | Etotal =-23040.382 grad(E)=27.650 E(BOND)=3182.017 E(ANGL)=2373.566 | | E(DIHE)=3929.007 E(IMPR)=505.088 E(VDW )=1544.053 E(ELEC)=-34656.769 | | E(HARM)=0.000 E(CDIH)=18.110 E(NCS )=0.000 E(NOE )=64.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=311.478 E(kin)=52.340 temperature=1.881 | | Etotal =283.126 grad(E)=0.267 E(BOND)=41.148 E(ANGL)=52.012 | | E(DIHE)=13.836 E(IMPR)=33.467 E(VDW )=80.718 E(ELEC)=232.292 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=6.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.01455 -0.01196 -0.01571 ang. mom. [amu A/ps] :-183755.87867 107190.64141-213117.32951 kin. ener. [Kcal/mol] : 0.33555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14720.089 E(kin)=8375.553 temperature=301.033 | | Etotal =-23095.641 grad(E)=27.534 E(BOND)=3125.217 E(ANGL)=2436.531 | | E(DIHE)=3909.805 E(IMPR)=710.059 E(VDW )=1561.270 E(ELEC)=-34919.291 | | E(HARM)=0.000 E(CDIH)=13.952 E(NCS )=0.000 E(NOE )=66.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1141644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15596.116 E(kin)=8357.447 temperature=300.383 | | Etotal =-23953.563 grad(E)=26.795 E(BOND)=3059.817 E(ANGL)=2183.844 | | E(DIHE)=3943.855 E(IMPR)=473.981 E(VDW )=1689.777 E(ELEC)=-35387.933 | | E(HARM)=0.000 E(CDIH)=19.089 E(NCS )=0.000 E(NOE )=64.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15245.797 E(kin)=8453.898 temperature=303.849 | | Etotal =-23699.695 grad(E)=27.014 E(BOND)=3076.191 E(ANGL)=2297.521 | | E(DIHE)=3919.724 E(IMPR)=498.470 E(VDW )=1642.427 E(ELEC)=-35223.197 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=71.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=288.208 E(kin)=63.735 temperature=2.291 | | Etotal =254.990 grad(E)=0.260 E(BOND)=51.235 E(ANGL)=67.481 | | E(DIHE)=12.974 E(IMPR)=58.333 E(VDW )=35.766 E(ELEC)=151.928 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=3.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1143390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15709.977 E(kin)=8414.860 temperature=302.446 | | Etotal =-24124.837 grad(E)=26.430 E(BOND)=3003.323 E(ANGL)=2205.193 | | E(DIHE)=3916.679 E(IMPR)=479.525 E(VDW )=1812.756 E(ELEC)=-35619.333 | | E(HARM)=0.000 E(CDIH)=13.933 E(NCS )=0.000 E(NOE )=63.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15684.780 E(kin)=8360.675 temperature=300.499 | | Etotal =-24045.455 grad(E)=26.649 E(BOND)=3027.794 E(ANGL)=2236.608 | | E(DIHE)=3930.678 E(IMPR)=465.156 E(VDW )=1749.075 E(ELEC)=-35539.465 | | E(HARM)=0.000 E(CDIH)=15.841 E(NCS )=0.000 E(NOE )=68.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.243 E(kin)=58.283 temperature=2.095 | | Etotal =81.930 grad(E)=0.139 E(BOND)=43.578 E(ANGL)=27.508 | | E(DIHE)=9.642 E(IMPR)=11.610 E(VDW )=32.024 E(ELEC)=82.979 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=2.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15465.288 E(kin)=8407.287 temperature=302.174 | | Etotal =-23872.575 grad(E)=26.831 E(BOND)=3051.992 E(ANGL)=2267.065 | | E(DIHE)=3925.201 E(IMPR)=481.813 E(VDW )=1695.751 E(ELEC)=-35381.331 | | E(HARM)=0.000 E(CDIH)=16.858 E(NCS )=0.000 E(NOE )=70.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=303.604 E(kin)=76.826 temperature=2.761 | | Etotal =256.425 grad(E)=0.277 E(BOND)=53.363 E(ANGL)=59.856 | | E(DIHE)=12.674 E(IMPR)=45.235 E(VDW )=63.213 E(ELEC)=199.975 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=3.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1146199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15877.243 E(kin)=8422.363 temperature=302.716 | | Etotal =-24299.606 grad(E)=26.527 E(BOND)=3014.917 E(ANGL)=2175.529 | | E(DIHE)=3927.532 E(IMPR)=444.853 E(VDW )=1888.803 E(ELEC)=-35825.010 | | E(HARM)=0.000 E(CDIH)=21.566 E(NCS )=0.000 E(NOE )=52.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15788.031 E(kin)=8368.853 temperature=300.793 | | Etotal =-24156.883 grad(E)=26.560 E(BOND)=3029.481 E(ANGL)=2231.347 | | E(DIHE)=3909.670 E(IMPR)=460.649 E(VDW )=1808.820 E(ELEC)=-35671.032 | | E(HARM)=0.000 E(CDIH)=18.342 E(NCS )=0.000 E(NOE )=55.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.754 E(kin)=38.047 temperature=1.367 | | Etotal =54.743 grad(E)=0.103 E(BOND)=34.373 E(ANGL)=30.079 | | E(DIHE)=9.574 E(IMPR)=15.272 E(VDW )=25.030 E(ELEC)=57.332 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15572.869 E(kin)=8394.475 temperature=301.714 | | Etotal =-23967.344 grad(E)=26.741 E(BOND)=3044.489 E(ANGL)=2255.159 | | E(DIHE)=3920.024 E(IMPR)=474.758 E(VDW )=1733.441 E(ELEC)=-35477.898 | | E(HARM)=0.000 E(CDIH)=17.352 E(NCS )=0.000 E(NOE )=65.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=291.588 E(kin)=68.888 temperature=2.476 | | Etotal =250.594 grad(E)=0.267 E(BOND)=49.039 E(ANGL)=54.531 | | E(DIHE)=13.829 E(IMPR)=39.261 E(VDW )=75.589 E(ELEC)=215.421 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=7.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1149186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16030.258 E(kin)=8367.193 temperature=300.733 | | Etotal =-24397.451 grad(E)=26.353 E(BOND)=3049.524 E(ANGL)=2217.039 | | E(DIHE)=3934.761 E(IMPR)=459.801 E(VDW )=1946.581 E(ELEC)=-36085.674 | | E(HARM)=0.000 E(CDIH)=12.672 E(NCS )=0.000 E(NOE )=67.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15978.764 E(kin)=8364.045 temperature=300.620 | | Etotal =-24342.809 grad(E)=26.419 E(BOND)=3006.921 E(ANGL)=2200.317 | | E(DIHE)=3935.212 E(IMPR)=455.050 E(VDW )=1900.405 E(ELEC)=-35925.925 | | E(HARM)=0.000 E(CDIH)=17.318 E(NCS )=0.000 E(NOE )=67.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.351 E(kin)=34.483 temperature=1.239 | | Etotal =42.300 grad(E)=0.112 E(BOND)=38.650 E(ANGL)=30.599 | | E(DIHE)=6.876 E(IMPR)=9.098 E(VDW )=20.609 E(ELEC)=65.879 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=7.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15674.343 E(kin)=8386.868 temperature=301.440 | | Etotal =-24061.211 grad(E)=26.660 E(BOND)=3035.097 E(ANGL)=2241.448 | | E(DIHE)=3923.821 E(IMPR)=469.831 E(VDW )=1775.182 E(ELEC)=-35589.905 | | E(HARM)=0.000 E(CDIH)=17.344 E(NCS )=0.000 E(NOE )=65.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=308.232 E(kin)=63.483 temperature=2.282 | | Etotal =271.988 grad(E)=0.275 E(BOND)=49.414 E(ANGL)=55.029 | | E(DIHE)=14.089 E(IMPR)=35.349 E(VDW )=98.074 E(ELEC)=271.157 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=7.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.02533 -0.02273 -0.00053 ang. mom. [amu A/ps] :-345382.45612-263731.39816-367627.92815 kin. ener. [Kcal/mol] : 0.64619 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16580.057 E(kin)=7647.671 temperature=274.872 | | Etotal =-24227.728 grad(E)=26.575 E(BOND)=3008.505 E(ANGL)=2285.961 | | E(DIHE)=3934.761 E(IMPR)=601.620 E(VDW )=1946.581 E(ELEC)=-36085.674 | | E(HARM)=0.000 E(CDIH)=12.672 E(NCS )=0.000 E(NOE )=67.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17385.701 E(kin)=7671.616 temperature=275.733 | | Etotal =-25057.317 grad(E)=25.575 E(BOND)=2861.586 E(ANGL)=2076.384 | | E(DIHE)=3919.366 E(IMPR)=435.288 E(VDW )=2002.358 E(ELEC)=-36429.410 | | E(HARM)=0.000 E(CDIH)=15.173 E(NCS )=0.000 E(NOE )=61.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17060.079 E(kin)=7749.369 temperature=278.527 | | Etotal =-24809.448 grad(E)=25.966 E(BOND)=2890.089 E(ANGL)=2090.331 | | E(DIHE)=3923.795 E(IMPR)=463.321 E(VDW )=1942.687 E(ELEC)=-36209.913 | | E(HARM)=0.000 E(CDIH)=17.156 E(NCS )=0.000 E(NOE )=73.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=241.888 E(kin)=57.255 temperature=2.058 | | Etotal =207.182 grad(E)=0.234 E(BOND)=43.057 E(ANGL)=44.460 | | E(DIHE)=14.744 E(IMPR)=34.486 E(VDW )=28.669 E(ELEC)=120.677 | | E(HARM)=0.000 E(CDIH)=4.018 E(NCS )=0.000 E(NOE )=4.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1153545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17472.660 E(kin)=7632.284 temperature=274.319 | | Etotal =-25104.944 grad(E)=25.658 E(BOND)=2853.515 E(ANGL)=2074.512 | | E(DIHE)=3932.592 E(IMPR)=459.217 E(VDW )=1927.011 E(ELEC)=-36432.432 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=66.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17435.445 E(kin)=7661.796 temperature=275.380 | | Etotal =-25097.241 grad(E)=25.662 E(BOND)=2854.282 E(ANGL)=2058.092 | | E(DIHE)=3921.820 E(IMPR)=438.589 E(VDW )=1927.314 E(ELEC)=-36378.146 | | E(HARM)=0.000 E(CDIH)=17.736 E(NCS )=0.000 E(NOE )=63.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.387 E(kin)=38.454 temperature=1.382 | | Etotal =40.089 grad(E)=0.150 E(BOND)=35.985 E(ANGL)=29.420 | | E(DIHE)=10.382 E(IMPR)=10.569 E(VDW )=49.378 E(ELEC)=53.609 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=2.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17247.762 E(kin)=7705.582 temperature=276.953 | | Etotal =-24953.344 grad(E)=25.814 E(BOND)=2872.185 E(ANGL)=2074.211 | | E(DIHE)=3922.807 E(IMPR)=450.955 E(VDW )=1935.000 E(ELEC)=-36294.029 | | E(HARM)=0.000 E(CDIH)=17.446 E(NCS )=0.000 E(NOE )=68.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.467 E(kin)=65.541 temperature=2.356 | | Etotal =207.297 grad(E)=0.249 E(BOND)=43.531 E(ANGL)=40.999 | | E(DIHE)=12.789 E(IMPR)=28.345 E(VDW )=41.099 E(ELEC)=125.674 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=6.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1155534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17593.269 E(kin)=7695.658 temperature=276.597 | | Etotal =-25288.927 grad(E)=25.578 E(BOND)=2828.866 E(ANGL)=2014.382 | | E(DIHE)=3926.601 E(IMPR)=430.008 E(VDW )=1870.329 E(ELEC)=-36447.757 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=69.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17550.814 E(kin)=7667.826 temperature=275.596 | | Etotal =-25218.640 grad(E)=25.547 E(BOND)=2833.753 E(ANGL)=2041.810 | | E(DIHE)=3926.508 E(IMPR)=435.325 E(VDW )=1917.301 E(ELEC)=-36458.119 | | E(HARM)=0.000 E(CDIH)=17.647 E(NCS )=0.000 E(NOE )=67.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.743 E(kin)=38.066 temperature=1.368 | | Etotal =51.803 grad(E)=0.215 E(BOND)=41.234 E(ANGL)=30.708 | | E(DIHE)=6.968 E(IMPR)=12.833 E(VDW )=32.640 E(ELEC)=44.066 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=3.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17348.779 E(kin)=7692.997 temperature=276.501 | | Etotal =-25041.776 grad(E)=25.725 E(BOND)=2859.375 E(ANGL)=2063.411 | | E(DIHE)=3924.041 E(IMPR)=445.745 E(VDW )=1929.101 E(ELEC)=-36348.726 | | E(HARM)=0.000 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=67.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=253.352 E(kin)=60.527 temperature=2.175 | | Etotal =212.563 grad(E)=0.269 E(BOND)=46.457 E(ANGL)=40.844 | | E(DIHE)=11.326 E(IMPR)=25.393 E(VDW )=39.380 E(ELEC)=130.996 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1157747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17712.816 E(kin)=7611.580 temperature=273.575 | | Etotal =-25324.396 grad(E)=25.477 E(BOND)=2842.202 E(ANGL)=2071.222 | | E(DIHE)=3916.329 E(IMPR)=423.101 E(VDW )=1842.650 E(ELEC)=-36502.838 | | E(HARM)=0.000 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=69.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17679.439 E(kin)=7664.324 temperature=275.471 | | Etotal =-25343.763 grad(E)=25.396 E(BOND)=2816.768 E(ANGL)=2038.695 | | E(DIHE)=3925.839 E(IMPR)=444.296 E(VDW )=1850.135 E(ELEC)=-36499.734 | | E(HARM)=0.000 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=66.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.856 E(kin)=34.819 temperature=1.251 | | Etotal =44.906 grad(E)=0.177 E(BOND)=39.353 E(ANGL)=27.303 | | E(DIHE)=6.252 E(IMPR)=11.847 E(VDW )=9.878 E(ELEC)=42.212 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=6.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17431.444 E(kin)=7685.829 temperature=276.243 | | Etotal =-25117.273 grad(E)=25.643 E(BOND)=2848.723 E(ANGL)=2057.232 | | E(DIHE)=3924.490 E(IMPR)=445.383 E(VDW )=1909.359 E(ELEC)=-36386.478 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=67.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=262.713 E(kin)=56.612 temperature=2.035 | | Etotal =226.915 grad(E)=0.287 E(BOND)=48.438 E(ANGL)=39.396 | | E(DIHE)=10.324 E(IMPR)=22.783 E(VDW )=48.546 E(ELEC)=132.632 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.00035 -0.02543 -0.02976 ang. mom. [amu A/ps] : 119085.72728-296165.63322 -97883.22340 kin. ener. [Kcal/mol] : 0.85478 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18161.779 E(kin)=7007.971 temperature=251.880 | | Etotal =-25169.751 grad(E)=25.816 E(BOND)=2802.703 E(ANGL)=2137.257 | | E(DIHE)=3916.329 E(IMPR)=551.210 E(VDW )=1842.650 E(ELEC)=-36502.838 | | E(HARM)=0.000 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=69.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19015.161 E(kin)=7012.371 temperature=252.038 | | Etotal =-26027.533 grad(E)=24.727 E(BOND)=2749.138 E(ANGL)=1914.501 | | E(DIHE)=3919.015 E(IMPR)=437.752 E(VDW )=1802.045 E(ELEC)=-36926.395 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=63.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18677.386 E(kin)=7060.411 temperature=253.765 | | Etotal =-25737.798 grad(E)=24.871 E(BOND)=2731.430 E(ANGL)=1936.085 | | E(DIHE)=3928.089 E(IMPR)=431.828 E(VDW )=1789.670 E(ELEC)=-36634.895 | | E(HARM)=0.000 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=65.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=241.357 E(kin)=55.874 temperature=2.008 | | Etotal =207.429 grad(E)=0.281 E(BOND)=49.543 E(ANGL)=49.326 | | E(DIHE)=6.699 E(IMPR)=17.705 E(VDW )=42.499 E(ELEC)=117.347 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=2.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19232.760 E(kin)=6946.123 temperature=249.657 | | Etotal =-26178.883 grad(E)=24.401 E(BOND)=2772.208 E(ANGL)=1874.424 | | E(DIHE)=3907.683 E(IMPR)=395.139 E(VDW )=2112.508 E(ELEC)=-37321.173 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=69.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19167.534 E(kin)=6979.907 temperature=250.871 | | Etotal =-26147.440 grad(E)=24.428 E(BOND)=2686.760 E(ANGL)=1902.435 | | E(DIHE)=3917.704 E(IMPR)=413.599 E(VDW )=2022.001 E(ELEC)=-37172.919 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=68.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.254 E(kin)=44.310 temperature=1.593 | | Etotal =52.720 grad(E)=0.204 E(BOND)=39.332 E(ANGL)=27.861 | | E(DIHE)=9.340 E(IMPR)=13.826 E(VDW )=91.514 E(ELEC)=129.831 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18922.460 E(kin)=7020.159 temperature=252.318 | | Etotal =-25942.619 grad(E)=24.650 E(BOND)=2709.095 E(ANGL)=1919.260 | | E(DIHE)=3922.897 E(IMPR)=422.713 E(VDW )=1905.836 E(ELEC)=-36903.907 | | E(HARM)=0.000 E(CDIH)=14.668 E(NCS )=0.000 E(NOE )=66.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=301.008 E(kin)=64.520 temperature=2.319 | | Etotal =254.666 grad(E)=0.331 E(BOND)=49.996 E(ANGL)=43.448 | | E(DIHE)=9.645 E(IMPR)=18.313 E(VDW )=136.326 E(ELEC)=296.109 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=3.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19330.614 E(kin)=6999.941 temperature=251.591 | | Etotal =-26330.555 grad(E)=24.090 E(BOND)=2704.998 E(ANGL)=1881.876 | | E(DIHE)=3914.604 E(IMPR)=386.070 E(VDW )=2080.205 E(ELEC)=-37373.128 | | E(HARM)=0.000 E(CDIH)=14.135 E(NCS )=0.000 E(NOE )=60.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19282.480 E(kin)=6968.353 temperature=250.456 | | Etotal =-26250.834 grad(E)=24.290 E(BOND)=2686.699 E(ANGL)=1889.889 | | E(DIHE)=3900.538 E(IMPR)=397.116 E(VDW )=2124.376 E(ELEC)=-37328.059 | | E(HARM)=0.000 E(CDIH)=14.921 E(NCS )=0.000 E(NOE )=63.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.116 E(kin)=34.441 temperature=1.238 | | Etotal =39.746 grad(E)=0.133 E(BOND)=25.034 E(ANGL)=25.496 | | E(DIHE)=8.175 E(IMPR)=12.039 E(VDW )=32.564 E(ELEC)=37.506 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=3.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19042.467 E(kin)=7002.891 temperature=251.697 | | Etotal =-26045.357 grad(E)=24.530 E(BOND)=2701.629 E(ANGL)=1909.470 | | E(DIHE)=3915.444 E(IMPR)=414.181 E(VDW )=1978.682 E(ELEC)=-37045.291 | | E(HARM)=0.000 E(CDIH)=14.752 E(NCS )=0.000 E(NOE )=65.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=299.000 E(kin)=61.376 temperature=2.206 | | Etotal =254.703 grad(E)=0.328 E(BOND)=44.573 E(ANGL)=40.827 | | E(DIHE)=13.978 E(IMPR)=20.433 E(VDW )=152.829 E(ELEC)=314.486 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=3.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19414.742 E(kin)=6996.615 temperature=251.472 | | Etotal =-26411.357 grad(E)=24.123 E(BOND)=2662.201 E(ANGL)=1874.106 | | E(DIHE)=3930.611 E(IMPR)=402.616 E(VDW )=2107.764 E(ELEC)=-37486.467 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=83.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19392.316 E(kin)=6966.434 temperature=250.387 | | Etotal =-26358.750 grad(E)=24.181 E(BOND)=2663.886 E(ANGL)=1866.508 | | E(DIHE)=3914.413 E(IMPR)=396.791 E(VDW )=2099.777 E(ELEC)=-37379.482 | | E(HARM)=0.000 E(CDIH)=14.606 E(NCS )=0.000 E(NOE )=64.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.679 E(kin)=32.164 temperature=1.156 | | Etotal =29.586 grad(E)=0.116 E(BOND)=30.992 E(ANGL)=19.262 | | E(DIHE)=6.590 E(IMPR)=9.529 E(VDW )=11.706 E(ELEC)=37.301 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=7.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19129.929 E(kin)=6993.776 temperature=251.370 | | Etotal =-26123.705 grad(E)=24.443 E(BOND)=2692.194 E(ANGL)=1898.729 | | E(DIHE)=3915.186 E(IMPR)=409.833 E(VDW )=2008.956 E(ELEC)=-37128.839 | | E(HARM)=0.000 E(CDIH)=14.716 E(NCS )=0.000 E(NOE )=65.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=300.145 E(kin)=57.733 temperature=2.075 | | Etotal =259.402 grad(E)=0.327 E(BOND)=44.691 E(ANGL)=41.097 | | E(DIHE)=12.553 E(IMPR)=19.813 E(VDW )=142.482 E(ELEC)=308.974 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=4.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.01927 0.00731 -0.00946 ang. mom. [amu A/ps] : 109561.27047-237936.92568 285447.46311 kin. ener. [Kcal/mol] : 0.28694 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19967.073 E(kin)=6292.428 temperature=226.162 | | Etotal =-26259.501 grad(E)=24.683 E(BOND)=2625.056 E(ANGL)=1934.885 | | E(DIHE)=3930.611 E(IMPR)=530.838 E(VDW )=2107.764 E(ELEC)=-37486.467 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=83.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20839.515 E(kin)=6314.127 temperature=226.942 | | Etotal =-27153.642 grad(E)=23.270 E(BOND)=2551.539 E(ANGL)=1687.917 | | E(DIHE)=3920.349 E(IMPR)=369.831 E(VDW )=2115.801 E(ELEC)=-37884.281 | | E(HARM)=0.000 E(CDIH)=14.996 E(NCS )=0.000 E(NOE )=70.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20490.468 E(kin)=6366.188 temperature=228.813 | | Etotal =-26856.656 grad(E)=23.769 E(BOND)=2565.809 E(ANGL)=1770.349 | | E(DIHE)=3919.849 E(IMPR)=402.767 E(VDW )=2070.548 E(ELEC)=-37669.802 | | E(HARM)=0.000 E(CDIH)=15.508 E(NCS )=0.000 E(NOE )=68.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=259.921 E(kin)=47.498 temperature=1.707 | | Etotal =223.012 grad(E)=0.249 E(BOND)=27.349 E(ANGL)=52.070 | | E(DIHE)=7.956 E(IMPR)=22.665 E(VDW )=41.558 E(ELEC)=162.595 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=7.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20943.171 E(kin)=6259.121 temperature=224.965 | | Etotal =-27202.292 grad(E)=23.334 E(BOND)=2568.916 E(ANGL)=1701.295 | | E(DIHE)=3920.600 E(IMPR)=391.576 E(VDW )=2186.088 E(ELEC)=-38048.716 | | E(HARM)=0.000 E(CDIH)=19.431 E(NCS )=0.000 E(NOE )=58.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20914.303 E(kin)=6271.547 temperature=225.411 | | Etotal =-27185.850 grad(E)=23.401 E(BOND)=2538.118 E(ANGL)=1714.850 | | E(DIHE)=3901.032 E(IMPR)=372.495 E(VDW )=2178.089 E(ELEC)=-37966.872 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=64.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.776 E(kin)=28.566 temperature=1.027 | | Etotal =45.359 grad(E)=0.150 E(BOND)=30.945 E(ANGL)=23.899 | | E(DIHE)=10.381 E(IMPR)=11.040 E(VDW )=27.290 E(ELEC)=58.343 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=4.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20702.385 E(kin)=6318.867 temperature=227.112 | | Etotal =-27021.253 grad(E)=23.585 E(BOND)=2551.964 E(ANGL)=1742.600 | | E(DIHE)=3910.440 E(IMPR)=387.631 E(VDW )=2124.319 E(ELEC)=-37818.337 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=66.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=282.141 E(kin)=61.443 temperature=2.208 | | Etotal =230.192 grad(E)=0.276 E(BOND)=32.319 E(ANGL)=49.105 | | E(DIHE)=13.193 E(IMPR)=23.386 E(VDW )=64.243 E(ELEC)=192.310 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=6.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21148.979 E(kin)=6313.939 temperature=226.935 | | Etotal =-27462.918 grad(E)=23.018 E(BOND)=2536.673 E(ANGL)=1685.380 | | E(DIHE)=3924.902 E(IMPR)=384.980 E(VDW )=2222.479 E(ELEC)=-38294.135 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=64.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21056.009 E(kin)=6286.338 temperature=225.943 | | Etotal =-27342.347 grad(E)=23.285 E(BOND)=2522.637 E(ANGL)=1702.139 | | E(DIHE)=3921.843 E(IMPR)=378.574 E(VDW )=2224.688 E(ELEC)=-38169.025 | | E(HARM)=0.000 E(CDIH)=12.722 E(NCS )=0.000 E(NOE )=64.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.676 E(kin)=23.866 temperature=0.858 | | Etotal =65.800 grad(E)=0.138 E(BOND)=36.789 E(ANGL)=27.860 | | E(DIHE)=7.349 E(IMPR)=8.315 E(VDW )=13.832 E(ELEC)=66.103 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=3.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20820.260 E(kin)=6308.024 temperature=226.723 | | Etotal =-27128.284 grad(E)=23.485 E(BOND)=2542.188 E(ANGL)=1729.113 | | E(DIHE)=3914.241 E(IMPR)=384.612 E(VDW )=2157.775 E(ELEC)=-37935.233 | | E(HARM)=0.000 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=65.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=286.949 E(kin)=54.239 temperature=1.949 | | Etotal =244.295 grad(E)=0.278 E(BOND)=36.587 E(ANGL)=47.223 | | E(DIHE)=12.765 E(IMPR)=20.146 E(VDW )=71.091 E(ELEC)=231.174 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=5.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21173.133 E(kin)=6254.423 temperature=224.796 | | Etotal =-27427.556 grad(E)=23.156 E(BOND)=2533.710 E(ANGL)=1669.875 | | E(DIHE)=3924.949 E(IMPR)=398.905 E(VDW )=2254.079 E(ELEC)=-38284.866 | | E(HARM)=0.000 E(CDIH)=14.167 E(NCS )=0.000 E(NOE )=61.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21203.722 E(kin)=6262.245 temperature=225.077 | | Etotal =-27465.966 grad(E)=23.155 E(BOND)=2503.527 E(ANGL)=1688.298 | | E(DIHE)=3921.397 E(IMPR)=374.495 E(VDW )=2233.869 E(ELEC)=-38259.622 | | E(HARM)=0.000 E(CDIH)=13.702 E(NCS )=0.000 E(NOE )=58.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.325 E(kin)=29.794 temperature=1.071 | | Etotal =35.022 grad(E)=0.145 E(BOND)=33.686 E(ANGL)=19.740 | | E(DIHE)=8.001 E(IMPR)=17.576 E(VDW )=17.812 E(ELEC)=28.714 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=4.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20916.125 E(kin)=6296.579 temperature=226.311 | | Etotal =-27212.705 grad(E)=23.403 E(BOND)=2532.523 E(ANGL)=1718.909 | | E(DIHE)=3916.030 E(IMPR)=382.083 E(VDW )=2176.799 E(ELEC)=-38016.330 | | E(HARM)=0.000 E(CDIH)=13.405 E(NCS )=0.000 E(NOE )=63.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=299.142 E(kin)=53.116 temperature=1.909 | | Etotal =257.774 grad(E)=0.289 E(BOND)=39.596 E(ANGL)=45.632 | | E(DIHE)=12.158 E(IMPR)=20.021 E(VDW )=70.395 E(ELEC)=244.984 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00348 -0.00386 -0.00100 ang. mom. [amu A/ps] :-138691.37186-577475.36723 357217.52822 kin. ener. [Kcal/mol] : 0.01565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21831.486 E(kin)=5548.519 temperature=199.424 | | Etotal =-27380.004 grad(E)=23.271 E(BOND)=2500.317 E(ANGL)=1723.323 | | E(DIHE)=3924.949 E(IMPR)=426.402 E(VDW )=2254.079 E(ELEC)=-38284.866 | | E(HARM)=0.000 E(CDIH)=14.167 E(NCS )=0.000 E(NOE )=61.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22577.045 E(kin)=5646.413 temperature=202.943 | | Etotal =-28223.458 grad(E)=22.032 E(BOND)=2453.598 E(ANGL)=1533.567 | | E(DIHE)=3912.412 E(IMPR)=349.653 E(VDW )=2268.505 E(ELEC)=-38816.602 | | E(HARM)=0.000 E(CDIH)=13.896 E(NCS )=0.000 E(NOE )=61.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22240.711 E(kin)=5657.005 temperature=203.324 | | Etotal =-27897.716 grad(E)=22.602 E(BOND)=2435.679 E(ANGL)=1606.009 | | E(DIHE)=3922.778 E(IMPR)=360.084 E(VDW )=2232.670 E(ELEC)=-38527.468 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=59.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=240.836 E(kin)=43.770 temperature=1.573 | | Etotal =227.418 grad(E)=0.327 E(BOND)=65.057 E(ANGL)=42.719 | | E(DIHE)=3.896 E(IMPR)=15.616 E(VDW )=31.083 E(ELEC)=148.173 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=5.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22664.898 E(kin)=5602.026 temperature=201.348 | | Etotal =-28266.924 grad(E)=22.026 E(BOND)=2447.299 E(ANGL)=1542.394 | | E(DIHE)=3919.802 E(IMPR)=354.981 E(VDW )=2417.016 E(ELEC)=-39017.860 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=54.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22644.565 E(kin)=5574.053 temperature=200.342 | | Etotal =-28218.618 grad(E)=22.192 E(BOND)=2397.451 E(ANGL)=1557.400 | | E(DIHE)=3922.959 E(IMPR)=348.738 E(VDW )=2393.749 E(ELEC)=-38912.536 | | E(HARM)=0.000 E(CDIH)=12.420 E(NCS )=0.000 E(NOE )=61.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.863 E(kin)=26.569 temperature=0.955 | | Etotal =26.020 grad(E)=0.138 E(BOND)=57.511 E(ANGL)=25.055 | | E(DIHE)=5.740 E(IMPR)=9.693 E(VDW )=73.585 E(ELEC)=92.684 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=3.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22442.638 E(kin)=5615.529 temperature=201.833 | | Etotal =-28058.167 grad(E)=22.397 E(BOND)=2416.565 E(ANGL)=1581.704 | | E(DIHE)=3922.868 E(IMPR)=354.411 E(VDW )=2313.210 E(ELEC)=-38720.002 | | E(HARM)=0.000 E(CDIH)=12.488 E(NCS )=0.000 E(NOE )=60.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.524 E(kin)=55.056 temperature=1.979 | | Etotal =227.909 grad(E)=0.324 E(BOND)=64.307 E(ANGL)=42.627 | | E(DIHE)=4.906 E(IMPR)=14.181 E(VDW )=98.373 E(ELEC)=228.784 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=4.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1187219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22794.835 E(kin)=5590.375 temperature=200.929 | | Etotal =-28385.210 grad(E)=22.081 E(BOND)=2444.678 E(ANGL)=1513.476 | | E(DIHE)=3910.906 E(IMPR)=335.197 E(VDW )=2413.917 E(ELEC)=-39090.591 | | E(HARM)=0.000 E(CDIH)=12.779 E(NCS )=0.000 E(NOE )=74.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22747.857 E(kin)=5581.313 temperature=200.603 | | Etotal =-28329.169 grad(E)=22.075 E(BOND)=2405.315 E(ANGL)=1552.956 | | E(DIHE)=3905.328 E(IMPR)=348.480 E(VDW )=2437.282 E(ELEC)=-39053.346 | | E(HARM)=0.000 E(CDIH)=12.236 E(NCS )=0.000 E(NOE )=62.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.252 E(kin)=22.304 temperature=0.802 | | Etotal =31.660 grad(E)=0.100 E(BOND)=53.218 E(ANGL)=23.250 | | E(DIHE)=6.386 E(IMPR)=12.130 E(VDW )=32.170 E(ELEC)=55.219 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=4.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22544.378 E(kin)=5604.124 temperature=201.423 | | Etotal =-28148.501 grad(E)=22.290 E(BOND)=2412.815 E(ANGL)=1572.121 | | E(DIHE)=3917.022 E(IMPR)=352.434 E(VDW )=2354.567 E(ELEC)=-38831.117 | | E(HARM)=0.000 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=61.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=260.229 E(kin)=49.465 temperature=1.778 | | Etotal =226.458 grad(E)=0.311 E(BOND)=61.066 E(ANGL)=39.689 | | E(DIHE)=9.900 E(IMPR)=13.818 E(VDW )=101.081 E(ELEC)=246.179 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1190845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22842.476 E(kin)=5544.002 temperature=199.262 | | Etotal =-28386.478 grad(E)=21.996 E(BOND)=2450.929 E(ANGL)=1576.945 | | E(DIHE)=3900.065 E(IMPR)=346.617 E(VDW )=2426.090 E(ELEC)=-39153.137 | | E(HARM)=0.000 E(CDIH)=11.084 E(NCS )=0.000 E(NOE )=54.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22813.721 E(kin)=5568.700 temperature=200.150 | | Etotal =-28382.421 grad(E)=22.010 E(BOND)=2383.340 E(ANGL)=1564.048 | | E(DIHE)=3901.591 E(IMPR)=343.380 E(VDW )=2404.303 E(ELEC)=-39056.105 | | E(HARM)=0.000 E(CDIH)=11.333 E(NCS )=0.000 E(NOE )=65.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.810 E(kin)=20.317 temperature=0.730 | | Etotal =27.496 grad(E)=0.102 E(BOND)=51.550 E(ANGL)=21.373 | | E(DIHE)=6.041 E(IMPR)=7.909 E(VDW )=23.856 E(ELEC)=54.165 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22611.713 E(kin)=5595.268 temperature=201.105 | | Etotal =-28206.981 grad(E)=22.220 E(BOND)=2405.446 E(ANGL)=1570.103 | | E(DIHE)=3913.164 E(IMPR)=350.171 E(VDW )=2367.001 E(ELEC)=-38887.364 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=62.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=253.929 E(kin)=46.621 temperature=1.676 | | Etotal =221.158 grad(E)=0.299 E(BOND)=60.200 E(ANGL)=36.164 | | E(DIHE)=11.281 E(IMPR)=13.199 E(VDW )=90.934 E(ELEC)=235.961 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00515 0.00422 0.00588 ang. mom. [amu A/ps] : 292465.80499 530571.89830 136971.96415 kin. ener. [Kcal/mol] : 0.04406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-23512.041 E(kin)=4837.573 temperature=173.872 | | Etotal =-28349.614 grad(E)=22.043 E(BOND)=2421.909 E(ANGL)=1630.527 | | E(DIHE)=3900.065 E(IMPR)=358.920 E(VDW )=2426.090 E(ELEC)=-39153.137 | | E(HARM)=0.000 E(CDIH)=11.084 E(NCS )=0.000 E(NOE )=54.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1194245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24189.437 E(kin)=4914.617 temperature=176.641 | | Etotal =-29104.054 grad(E)=20.992 E(BOND)=2300.210 E(ANGL)=1416.219 | | E(DIHE)=3895.634 E(IMPR)=332.437 E(VDW )=2383.872 E(ELEC)=-39507.205 | | E(HARM)=0.000 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=62.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23918.337 E(kin)=4953.169 temperature=178.026 | | Etotal =-28871.506 grad(E)=21.220 E(BOND)=2274.258 E(ANGL)=1454.106 | | E(DIHE)=3906.439 E(IMPR)=331.406 E(VDW )=2325.072 E(ELEC)=-39232.410 | | E(HARM)=0.000 E(CDIH)=13.767 E(NCS )=0.000 E(NOE )=55.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=217.942 E(kin)=46.708 temperature=1.679 | | Etotal =191.792 grad(E)=0.254 E(BOND)=56.814 E(ANGL)=48.351 | | E(DIHE)=6.355 E(IMPR)=9.123 E(VDW )=43.613 E(ELEC)=124.824 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=3.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24404.771 E(kin)=4860.477 temperature=174.695 | | Etotal =-29265.248 grad(E)=20.798 E(BOND)=2366.308 E(ANGL)=1387.368 | | E(DIHE)=3909.113 E(IMPR)=316.184 E(VDW )=2550.044 E(ELEC)=-39861.382 | | E(HARM)=0.000 E(CDIH)=15.377 E(NCS )=0.000 E(NOE )=51.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24308.765 E(kin)=4894.000 temperature=175.900 | | Etotal =-29202.765 grad(E)=20.811 E(BOND)=2243.959 E(ANGL)=1410.998 | | E(DIHE)=3894.946 E(IMPR)=326.726 E(VDW )=2463.558 E(ELEC)=-39611.980 | | E(HARM)=0.000 E(CDIH)=12.884 E(NCS )=0.000 E(NOE )=56.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.235 E(kin)=26.585 temperature=0.956 | | Etotal =60.421 grad(E)=0.119 E(BOND)=55.171 E(ANGL)=19.286 | | E(DIHE)=6.726 E(IMPR)=9.296 E(VDW )=40.165 E(ELEC)=100.587 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=3.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24113.551 E(kin)=4923.584 temperature=176.963 | | Etotal =-29037.136 grad(E)=21.015 E(BOND)=2259.108 E(ANGL)=1432.552 | | E(DIHE)=3900.693 E(IMPR)=329.066 E(VDW )=2394.315 E(ELEC)=-39422.195 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=56.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.215 E(kin)=48.161 temperature=1.731 | | Etotal =218.290 grad(E)=0.285 E(BOND)=58.012 E(ANGL)=42.655 | | E(DIHE)=8.708 E(IMPR)=9.503 E(VDW )=80.946 E(ELEC)=221.060 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=3.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24490.796 E(kin)=4880.515 temperature=175.415 | | Etotal =-29371.311 grad(E)=20.588 E(BOND)=2261.946 E(ANGL)=1358.766 | | E(DIHE)=3911.644 E(IMPR)=326.919 E(VDW )=2595.350 E(ELEC)=-39907.068 | | E(HARM)=0.000 E(CDIH)=14.295 E(NCS )=0.000 E(NOE )=66.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24438.271 E(kin)=4879.782 temperature=175.389 | | Etotal =-29318.052 grad(E)=20.677 E(BOND)=2232.239 E(ANGL)=1374.332 | | E(DIHE)=3919.060 E(IMPR)=318.607 E(VDW )=2627.363 E(ELEC)=-39859.379 | | E(HARM)=0.000 E(CDIH)=12.000 E(NCS )=0.000 E(NOE )=57.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.675 E(kin)=27.194 temperature=0.977 | | Etotal =36.116 grad(E)=0.100 E(BOND)=53.234 E(ANGL)=21.419 | | E(DIHE)=6.364 E(IMPR)=10.313 E(VDW )=39.943 E(ELEC)=51.081 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24221.791 E(kin)=4908.984 temperature=176.438 | | Etotal =-29130.775 grad(E)=20.902 E(BOND)=2250.152 E(ANGL)=1413.145 | | E(DIHE)=3906.815 E(IMPR)=325.580 E(VDW )=2471.998 E(ELEC)=-39567.923 | | E(HARM)=0.000 E(CDIH)=12.884 E(NCS )=0.000 E(NOE )=56.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=256.927 E(kin)=47.108 temperature=1.693 | | Etotal =223.021 grad(E)=0.288 E(BOND)=57.867 E(ANGL)=46.034 | | E(DIHE)=11.791 E(IMPR)=10.953 E(VDW )=130.266 E(ELEC)=275.538 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=3.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24533.051 E(kin)=4858.124 temperature=174.610 | | Etotal =-29391.175 grad(E)=20.690 E(BOND)=2286.260 E(ANGL)=1368.815 | | E(DIHE)=3915.285 E(IMPR)=318.533 E(VDW )=2540.928 E(ELEC)=-39889.287 | | E(HARM)=0.000 E(CDIH)=15.333 E(NCS )=0.000 E(NOE )=52.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24516.349 E(kin)=4873.943 temperature=175.179 | | Etotal =-29390.292 grad(E)=20.590 E(BOND)=2225.574 E(ANGL)=1390.684 | | E(DIHE)=3909.678 E(IMPR)=314.105 E(VDW )=2518.910 E(ELEC)=-39821.715 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=58.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.791 E(kin)=19.040 temperature=0.684 | | Etotal =23.135 grad(E)=0.107 E(BOND)=53.649 E(ANGL)=19.428 | | E(DIHE)=4.388 E(IMPR)=7.264 E(VDW )=33.195 E(ELEC)=51.704 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=3.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24295.431 E(kin)=4900.223 temperature=176.123 | | Etotal =-29195.654 grad(E)=20.824 E(BOND)=2244.008 E(ANGL)=1407.530 | | E(DIHE)=3907.531 E(IMPR)=322.711 E(VDW )=2483.726 E(ELEC)=-39631.371 | | E(HARM)=0.000 E(CDIH)=13.105 E(NCS )=0.000 E(NOE )=57.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=256.591 E(kin)=44.556 temperature=1.601 | | Etotal =223.753 grad(E)=0.289 E(BOND)=57.830 E(ANGL)=42.170 | | E(DIHE)=10.518 E(IMPR)=11.307 E(VDW )=115.823 E(ELEC)=263.982 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=3.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.00466 -0.00683 0.03145 ang. mom. [amu A/ps] : 10836.06687 -6135.94988 121023.45346 kin. ener. [Kcal/mol] : 0.58995 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-25195.764 E(kin)=4150.888 temperature=149.191 | | Etotal =-29346.652 grad(E)=20.822 E(BOND)=2270.538 E(ANGL)=1416.387 | | E(DIHE)=3915.285 E(IMPR)=331.205 E(VDW )=2540.928 E(ELEC)=-39889.287 | | E(HARM)=0.000 E(CDIH)=15.333 E(NCS )=0.000 E(NOE )=52.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1203714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25907.885 E(kin)=4203.553 temperature=151.084 | | Etotal =-30111.439 grad(E)=19.527 E(BOND)=2143.701 E(ANGL)=1259.467 | | E(DIHE)=3899.420 E(IMPR)=296.650 E(VDW )=2618.437 E(ELEC)=-40401.898 | | E(HARM)=0.000 E(CDIH)=12.054 E(NCS )=0.000 E(NOE )=60.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25622.495 E(kin)=4261.411 temperature=153.163 | | Etotal =-29883.906 grad(E)=19.674 E(BOND)=2133.383 E(ANGL)=1291.068 | | E(DIHE)=3904.122 E(IMPR)=296.062 E(VDW )=2504.748 E(ELEC)=-40080.496 | | E(HARM)=0.000 E(CDIH)=12.226 E(NCS )=0.000 E(NOE )=54.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.320 E(kin)=49.734 temperature=1.788 | | Etotal =200.140 grad(E)=0.387 E(BOND)=59.094 E(ANGL)=43.041 | | E(DIHE)=8.562 E(IMPR)=9.941 E(VDW )=52.560 E(ELEC)=157.215 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=3.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26032.112 E(kin)=4161.527 temperature=149.573 | | Etotal =-30193.639 grad(E)=19.186 E(BOND)=2180.356 E(ANGL)=1256.837 | | E(DIHE)=3885.136 E(IMPR)=284.308 E(VDW )=2756.916 E(ELEC)=-40621.056 | | E(HARM)=0.000 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=54.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26010.160 E(kin)=4186.646 temperature=150.476 | | Etotal =-30196.806 grad(E)=19.246 E(BOND)=2093.852 E(ANGL)=1242.853 | | E(DIHE)=3898.777 E(IMPR)=292.193 E(VDW )=2722.952 E(ELEC)=-40519.194 | | E(HARM)=0.000 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=59.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.976 E(kin)=31.520 temperature=1.133 | | Etotal =39.666 grad(E)=0.225 E(BOND)=53.940 E(ANGL)=23.098 | | E(DIHE)=8.612 E(IMPR)=9.484 E(VDW )=39.769 E(ELEC)=74.926 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25816.328 E(kin)=4224.028 temperature=151.820 | | Etotal =-30040.356 grad(E)=19.460 E(BOND)=2113.617 E(ANGL)=1266.960 | | E(DIHE)=3901.450 E(IMPR)=294.127 E(VDW )=2613.850 E(ELEC)=-40299.845 | | E(HARM)=0.000 E(CDIH)=12.270 E(NCS )=0.000 E(NOE )=57.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.497 E(kin)=55.955 temperature=2.011 | | Etotal =212.817 grad(E)=0.382 E(BOND)=59.929 E(ANGL)=42.121 | | E(DIHE)=8.994 E(IMPR)=9.906 E(VDW )=118.639 E(ELEC)=251.554 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=3.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1207473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26142.743 E(kin)=4197.156 temperature=150.854 | | Etotal =-30339.899 grad(E)=18.908 E(BOND)=2128.875 E(ANGL)=1204.043 | | E(DIHE)=3884.894 E(IMPR)=305.249 E(VDW )=2639.692 E(ELEC)=-40569.753 | | E(HARM)=0.000 E(CDIH)=14.168 E(NCS )=0.000 E(NOE )=52.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26084.908 E(kin)=4187.445 temperature=150.505 | | Etotal =-30272.353 grad(E)=19.183 E(BOND)=2097.966 E(ANGL)=1245.763 | | E(DIHE)=3878.705 E(IMPR)=293.658 E(VDW )=2712.588 E(ELEC)=-40567.521 | | E(HARM)=0.000 E(CDIH)=12.591 E(NCS )=0.000 E(NOE )=53.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.168 E(kin)=24.755 temperature=0.890 | | Etotal =48.376 grad(E)=0.182 E(BOND)=56.349 E(ANGL)=22.504 | | E(DIHE)=4.925 E(IMPR)=8.587 E(VDW )=31.115 E(ELEC)=51.001 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25905.854 E(kin)=4211.834 temperature=151.381 | | Etotal =-30117.688 grad(E)=19.367 E(BOND)=2108.400 E(ANGL)=1259.894 | | E(DIHE)=3893.868 E(IMPR)=293.971 E(VDW )=2646.763 E(ELEC)=-40389.071 | | E(HARM)=0.000 E(CDIH)=12.377 E(NCS )=0.000 E(NOE )=56.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=243.158 E(kin)=50.882 temperature=1.829 | | Etotal =207.207 grad(E)=0.354 E(BOND)=59.221 E(ANGL)=38.098 | | E(DIHE)=13.303 E(IMPR)=9.489 E(VDW )=108.962 E(ELEC)=242.849 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=3.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26122.080 E(kin)=4141.957 temperature=148.870 | | Etotal =-30264.036 grad(E)=19.266 E(BOND)=2151.785 E(ANGL)=1269.533 | | E(DIHE)=3880.008 E(IMPR)=301.182 E(VDW )=2770.760 E(ELEC)=-40702.270 | | E(HARM)=0.000 E(CDIH)=10.667 E(NCS )=0.000 E(NOE )=54.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26128.540 E(kin)=4170.046 temperature=149.879 | | Etotal =-30298.585 grad(E)=19.145 E(BOND)=2080.535 E(ANGL)=1238.683 | | E(DIHE)=3879.601 E(IMPR)=292.166 E(VDW )=2666.452 E(ELEC)=-40522.820 | | E(HARM)=0.000 E(CDIH)=11.472 E(NCS )=0.000 E(NOE )=55.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.145 E(kin)=19.428 temperature=0.698 | | Etotal =19.716 grad(E)=0.101 E(BOND)=48.887 E(ANGL)=18.906 | | E(DIHE)=4.537 E(IMPR)=7.964 E(VDW )=41.426 E(ELEC)=74.474 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=1.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25961.526 E(kin)=4201.387 temperature=151.006 | | Etotal =-30162.913 grad(E)=19.312 E(BOND)=2101.434 E(ANGL)=1254.592 | | E(DIHE)=3890.301 E(IMPR)=293.520 E(VDW )=2651.685 E(ELEC)=-40422.508 | | E(HARM)=0.000 E(CDIH)=12.151 E(NCS )=0.000 E(NOE )=55.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.644 E(kin)=48.616 temperature=1.747 | | Etotal =196.046 grad(E)=0.325 E(BOND)=58.081 E(ANGL)=35.529 | | E(DIHE)=13.268 E(IMPR)=9.165 E(VDW )=96.986 E(ELEC)=221.297 | | E(HARM)=0.000 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=3.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00652 0.00614 -0.01455 ang. mom. [amu A/ps] : -54168.94998 -34130.84553 174264.06510 kin. ener. [Kcal/mol] : 0.16285 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-26714.016 E(kin)=3496.367 temperature=125.666 | | Etotal =-30210.382 grad(E)=19.443 E(BOND)=2151.785 E(ANGL)=1315.691 | | E(DIHE)=3880.008 E(IMPR)=308.677 E(VDW )=2770.760 E(ELEC)=-40702.270 | | E(HARM)=0.000 E(CDIH)=10.667 E(NCS )=0.000 E(NOE )=54.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1212941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27539.344 E(kin)=3529.480 temperature=126.856 | | Etotal =-31068.824 grad(E)=17.642 E(BOND)=1987.181 E(ANGL)=1062.272 | | E(DIHE)=3887.463 E(IMPR)=266.416 E(VDW )=2757.525 E(ELEC)=-41096.805 | | E(HARM)=0.000 E(CDIH)=15.237 E(NCS )=0.000 E(NOE )=51.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27230.173 E(kin)=3578.566 temperature=128.621 | | Etotal =-30808.739 grad(E)=18.096 E(BOND)=1973.815 E(ANGL)=1143.595 | | E(DIHE)=3881.971 E(IMPR)=267.689 E(VDW )=2728.327 E(ELEC)=-40872.100 | | E(HARM)=0.000 E(CDIH)=11.719 E(NCS )=0.000 E(NOE )=56.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=247.705 E(kin)=53.978 temperature=1.940 | | Etotal =205.653 grad(E)=0.362 E(BOND)=56.034 E(ANGL)=55.083 | | E(DIHE)=3.253 E(IMPR)=9.036 E(VDW )=26.395 E(ELEC)=146.733 | | E(HARM)=0.000 E(CDIH)=1.465 E(NCS )=0.000 E(NOE )=3.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1213704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27663.713 E(kin)=3497.069 temperature=125.691 | | Etotal =-31160.781 grad(E)=17.446 E(BOND)=1986.160 E(ANGL)=1050.444 | | E(DIHE)=3881.428 E(IMPR)=266.890 E(VDW )=2845.726 E(ELEC)=-41265.846 | | E(HARM)=0.000 E(CDIH)=13.393 E(NCS )=0.000 E(NOE )=61.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27609.725 E(kin)=3491.869 temperature=125.504 | | Etotal =-31101.594 grad(E)=17.627 E(BOND)=1947.334 E(ANGL)=1094.998 | | E(DIHE)=3876.219 E(IMPR)=263.006 E(VDW )=2816.771 E(ELEC)=-41167.382 | | E(HARM)=0.000 E(CDIH)=11.357 E(NCS )=0.000 E(NOE )=56.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.745 E(kin)=22.996 temperature=0.827 | | Etotal =38.370 grad(E)=0.162 E(BOND)=50.611 E(ANGL)=17.964 | | E(DIHE)=4.031 E(IMPR)=5.483 E(VDW )=25.966 E(ELEC)=66.133 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=2.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27419.949 E(kin)=3535.217 temperature=127.063 | | Etotal =-30955.167 grad(E)=17.861 E(BOND)=1960.574 E(ANGL)=1119.296 | | E(DIHE)=3879.095 E(IMPR)=265.347 E(VDW )=2772.549 E(ELEC)=-41019.741 | | E(HARM)=0.000 E(CDIH)=11.538 E(NCS )=0.000 E(NOE )=56.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=259.287 E(kin)=60.003 temperature=2.157 | | Etotal =208.143 grad(E)=0.365 E(BOND)=55.009 E(ANGL)=47.632 | | E(DIHE)=4.657 E(IMPR)=7.832 E(VDW )=51.391 E(ELEC)=186.414 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=3.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27668.415 E(kin)=3456.527 temperature=124.234 | | Etotal =-31124.942 grad(E)=17.694 E(BOND)=1974.941 E(ANGL)=1086.146 | | E(DIHE)=3886.205 E(IMPR)=247.140 E(VDW )=2845.790 E(ELEC)=-41233.965 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=58.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27685.187 E(kin)=3477.972 temperature=125.005 | | Etotal =-31163.159 grad(E)=17.545 E(BOND)=1927.691 E(ANGL)=1084.840 | | E(DIHE)=3881.580 E(IMPR)=259.156 E(VDW )=2818.545 E(ELEC)=-41203.306 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=57.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.078 E(kin)=19.187 temperature=0.690 | | Etotal =21.708 grad(E)=0.122 E(BOND)=49.536 E(ANGL)=14.322 | | E(DIHE)=2.335 E(IMPR)=6.709 E(VDW )=18.090 E(ELEC)=47.707 | | E(HARM)=0.000 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=2.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27508.362 E(kin)=3516.136 temperature=126.377 | | Etotal =-31024.497 grad(E)=17.756 E(BOND)=1949.613 E(ANGL)=1107.811 | | E(DIHE)=3879.923 E(IMPR)=263.284 E(VDW )=2787.881 E(ELEC)=-41080.929 | | E(HARM)=0.000 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=56.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=245.972 E(kin)=57.019 temperature=2.049 | | Etotal =196.604 grad(E)=0.341 E(BOND)=55.458 E(ANGL)=42.951 | | E(DIHE)=4.201 E(IMPR)=8.026 E(VDW )=48.373 E(ELEC)=177.238 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=2.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1218450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27693.978 E(kin)=3485.579 temperature=125.278 | | Etotal =-31179.557 grad(E)=17.508 E(BOND)=1974.551 E(ANGL)=1097.243 | | E(DIHE)=3886.096 E(IMPR)=277.437 E(VDW )=2798.901 E(ELEC)=-41278.628 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=52.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27663.949 E(kin)=3481.297 temperature=125.125 | | Etotal =-31145.246 grad(E)=17.569 E(BOND)=1931.969 E(ANGL)=1087.242 | | E(DIHE)=3886.527 E(IMPR)=263.334 E(VDW )=2813.872 E(ELEC)=-41193.632 | | E(HARM)=0.000 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=53.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.345 E(kin)=16.553 temperature=0.595 | | Etotal =25.455 grad(E)=0.111 E(BOND)=43.807 E(ANGL)=18.769 | | E(DIHE)=2.904 E(IMPR)=8.471 E(VDW )=19.066 E(ELEC)=45.521 | | E(HARM)=0.000 E(CDIH)=1.496 E(NCS )=0.000 E(NOE )=3.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27547.259 E(kin)=3507.426 temperature=126.064 | | Etotal =-31054.685 grad(E)=17.709 E(BOND)=1945.202 E(ANGL)=1102.669 | | E(DIHE)=3881.574 E(IMPR)=263.296 E(VDW )=2794.378 E(ELEC)=-41109.105 | | E(HARM)=0.000 E(CDIH)=11.503 E(NCS )=0.000 E(NOE )=55.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.586 E(kin)=52.292 temperature=1.879 | | Etotal =178.565 grad(E)=0.311 E(BOND)=53.337 E(ANGL)=39.383 | | E(DIHE)=4.850 E(IMPR)=8.139 E(VDW )=44.412 E(ELEC)=162.664 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=3.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : -0.02651 -0.01030 0.00083 ang. mom. [amu A/ps] : 429380.74820-158975.56920 172627.31057 kin. ener. [Kcal/mol] : 0.45149 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-28358.085 E(kin)=2785.725 temperature=100.124 | | Etotal =-31143.810 grad(E)=17.614 E(BOND)=1974.551 E(ANGL)=1132.989 | | E(DIHE)=3886.096 E(IMPR)=277.437 E(VDW )=2798.901 E(ELEC)=-41278.628 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=52.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1221254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29090.899 E(kin)=2836.212 temperature=101.939 | | Etotal =-31927.111 grad(E)=15.971 E(BOND)=1858.688 E(ANGL)=946.249 | | E(DIHE)=3876.585 E(IMPR)=222.176 E(VDW )=2931.346 E(ELEC)=-41830.632 | | E(HARM)=0.000 E(CDIH)=9.114 E(NCS )=0.000 E(NOE )=59.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28792.586 E(kin)=2872.616 temperature=103.247 | | Etotal =-31665.202 grad(E)=16.338 E(BOND)=1811.769 E(ANGL)=997.154 | | E(DIHE)=3886.246 E(IMPR)=237.354 E(VDW )=2797.654 E(ELEC)=-41459.809 | | E(HARM)=0.000 E(CDIH)=11.291 E(NCS )=0.000 E(NOE )=53.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.999 E(kin)=40.819 temperature=1.467 | | Etotal =198.874 grad(E)=0.402 E(BOND)=48.790 E(ANGL)=42.814 | | E(DIHE)=4.825 E(IMPR)=10.561 E(VDW )=69.388 E(ELEC)=193.477 | | E(HARM)=0.000 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1221024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1221591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29230.801 E(kin)=2814.176 temperature=101.147 | | Etotal =-32044.977 grad(E)=15.593 E(BOND)=1852.592 E(ANGL)=964.450 | | E(DIHE)=3878.616 E(IMPR)=231.865 E(VDW )=2993.240 E(ELEC)=-42035.093 | | E(HARM)=0.000 E(CDIH)=13.509 E(NCS )=0.000 E(NOE )=55.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29177.181 E(kin)=2798.150 temperature=100.571 | | Etotal =-31975.331 grad(E)=15.807 E(BOND)=1775.826 E(ANGL)=947.766 | | E(DIHE)=3882.326 E(IMPR)=229.370 E(VDW )=2975.241 E(ELEC)=-41854.607 | | E(HARM)=0.000 E(CDIH)=12.446 E(NCS )=0.000 E(NOE )=56.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.590 E(kin)=22.906 temperature=0.823 | | Etotal =34.045 grad(E)=0.208 E(BOND)=50.458 E(ANGL)=19.536 | | E(DIHE)=4.613 E(IMPR)=4.661 E(VDW )=34.009 E(ELEC)=83.280 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=4.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28984.884 E(kin)=2835.383 temperature=101.909 | | Etotal =-31820.266 grad(E)=16.073 E(BOND)=1793.798 E(ANGL)=972.460 | | E(DIHE)=3884.286 E(IMPR)=233.362 E(VDW )=2886.448 E(ELEC)=-41657.208 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=54.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=250.516 E(kin)=49.817 temperature=1.791 | | Etotal =210.713 grad(E)=0.416 E(BOND)=52.785 E(ANGL)=41.438 | | E(DIHE)=5.111 E(IMPR)=9.087 E(VDW )=104.259 E(ELEC)=247.287 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1222351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29250.595 E(kin)=2795.009 temperature=100.458 | | Etotal =-32045.605 grad(E)=15.521 E(BOND)=1825.951 E(ANGL)=928.528 | | E(DIHE)=3879.818 E(IMPR)=234.922 E(VDW )=2946.932 E(ELEC)=-41921.422 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=47.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29269.877 E(kin)=2784.345 temperature=100.075 | | Etotal =-32054.223 grad(E)=15.662 E(BOND)=1770.278 E(ANGL)=945.869 | | E(DIHE)=3879.284 E(IMPR)=229.602 E(VDW )=2954.383 E(ELEC)=-41896.687 | | E(HARM)=0.000 E(CDIH)=11.125 E(NCS )=0.000 E(NOE )=51.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.123 E(kin)=26.405 temperature=0.949 | | Etotal =27.399 grad(E)=0.178 E(BOND)=48.880 E(ANGL)=17.279 | | E(DIHE)=3.273 E(IMPR)=5.253 E(VDW )=13.524 E(ELEC)=51.130 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=1.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29079.881 E(kin)=2818.370 temperature=101.298 | | Etotal =-31898.252 grad(E)=15.936 E(BOND)=1785.958 E(ANGL)=963.596 | | E(DIHE)=3882.619 E(IMPR)=232.109 E(VDW )=2909.093 E(ELEC)=-41737.035 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=53.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.898 E(kin)=49.656 temperature=1.785 | | Etotal =204.972 grad(E)=0.404 E(BOND)=52.695 E(ANGL)=37.435 | | E(DIHE)=5.152 E(IMPR)=8.209 E(VDW )=91.286 E(ELEC)=233.202 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=4.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1225106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29253.807 E(kin)=2762.926 temperature=99.305 | | Etotal =-32016.733 grad(E)=15.843 E(BOND)=1831.117 E(ANGL)=968.516 | | E(DIHE)=3864.100 E(IMPR)=246.264 E(VDW )=2930.108 E(ELEC)=-41922.430 | | E(HARM)=0.000 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=54.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29253.566 E(kin)=2782.315 temperature=100.002 | | Etotal =-32035.881 grad(E)=15.688 E(BOND)=1772.646 E(ANGL)=952.620 | | E(DIHE)=3877.963 E(IMPR)=226.525 E(VDW )=2904.281 E(ELEC)=-41830.743 | | E(HARM)=0.000 E(CDIH)=10.401 E(NCS )=0.000 E(NOE )=50.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.864 E(kin)=19.529 temperature=0.702 | | Etotal =20.094 grad(E)=0.162 E(BOND)=49.666 E(ANGL)=14.281 | | E(DIHE)=5.253 E(IMPR)=4.982 E(VDW )=32.374 E(ELEC)=59.140 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=3.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29123.303 E(kin)=2809.356 temperature=100.974 | | Etotal =-31932.659 grad(E)=15.874 E(BOND)=1782.630 E(ANGL)=960.852 | | E(DIHE)=3881.455 E(IMPR)=230.713 E(VDW )=2907.890 E(ELEC)=-41760.462 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=52.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.046 E(kin)=46.780 temperature=1.681 | | Etotal =187.517 grad(E)=0.375 E(BOND)=52.273 E(ANGL)=33.536 | | E(DIHE)=5.556 E(IMPR)=7.911 E(VDW )=80.723 E(ELEC)=208.106 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=4.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.02334 -0.01314 0.00917 ang. mom. [amu A/ps] : 27487.39274 116784.91103 61565.34455 kin. ener. [Kcal/mol] : 0.44713 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-29902.133 E(kin)=2114.600 temperature=76.003 | | Etotal =-32016.733 grad(E)=15.843 E(BOND)=1831.117 E(ANGL)=968.516 | | E(DIHE)=3864.100 E(IMPR)=246.264 E(VDW )=2930.108 E(ELEC)=-41922.430 | | E(HARM)=0.000 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=54.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30659.995 E(kin)=2122.634 temperature=76.292 | | Etotal =-32782.629 grad(E)=13.844 E(BOND)=1666.606 E(ANGL)=793.062 | | E(DIHE)=3875.892 E(IMPR)=208.862 E(VDW )=2947.822 E(ELEC)=-42330.165 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=46.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30384.350 E(kin)=2178.865 temperature=78.313 | | Etotal =-32563.216 grad(E)=14.281 E(BOND)=1644.383 E(ANGL)=849.671 | | E(DIHE)=3874.313 E(IMPR)=212.648 E(VDW )=2874.490 E(ELEC)=-42077.063 | | E(HARM)=0.000 E(CDIH)=9.946 E(NCS )=0.000 E(NOE )=48.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.141 E(kin)=52.806 temperature=1.898 | | Etotal =191.687 grad(E)=0.451 E(BOND)=54.207 E(ANGL)=38.088 | | E(DIHE)=3.750 E(IMPR)=8.235 E(VDW )=36.404 E(ELEC)=143.219 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=2.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30799.807 E(kin)=2100.427 temperature=75.493 | | Etotal =-32900.234 grad(E)=13.487 E(BOND)=1675.290 E(ANGL)=801.993 | | E(DIHE)=3870.123 E(IMPR)=203.318 E(VDW )=3099.157 E(ELEC)=-42614.573 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=52.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30736.729 E(kin)=2102.836 temperature=75.580 | | Etotal =-32839.565 grad(E)=13.732 E(BOND)=1613.552 E(ANGL)=805.112 | | E(DIHE)=3873.587 E(IMPR)=204.512 E(VDW )=3069.319 E(ELEC)=-42465.579 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=49.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.532 E(kin)=21.310 temperature=0.766 | | Etotal =40.485 grad(E)=0.218 E(BOND)=48.035 E(ANGL)=17.767 | | E(DIHE)=2.373 E(IMPR)=5.511 E(VDW )=57.181 E(ELEC)=101.898 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=2.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30560.540 E(kin)=2140.851 temperature=76.946 | | Etotal =-32701.390 grad(E)=14.007 E(BOND)=1628.967 E(ANGL)=827.391 | | E(DIHE)=3873.950 E(IMPR)=208.580 E(VDW )=2971.905 E(ELEC)=-42271.321 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=49.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=242.187 E(kin)=55.375 temperature=1.990 | | Etotal =195.662 grad(E)=0.448 E(BOND)=53.484 E(ANGL)=37.142 | | E(DIHE)=3.159 E(IMPR)=8.102 E(VDW )=108.568 E(ELEC)=230.616 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30773.170 E(kin)=2115.502 temperature=76.035 | | Etotal =-32888.672 grad(E)=13.437 E(BOND)=1637.940 E(ANGL)=775.721 | | E(DIHE)=3870.796 E(IMPR)=202.964 E(VDW )=3060.887 E(ELEC)=-42500.597 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=55.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30792.345 E(kin)=2083.722 temperature=74.893 | | Etotal =-32876.067 grad(E)=13.648 E(BOND)=1611.320 E(ANGL)=801.077 | | E(DIHE)=3866.590 E(IMPR)=201.196 E(VDW )=3090.060 E(ELEC)=-42509.913 | | E(HARM)=0.000 E(CDIH)=11.856 E(NCS )=0.000 E(NOE )=51.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.233 E(kin)=18.026 temperature=0.648 | | Etotal =21.559 grad(E)=0.174 E(BOND)=47.133 E(ANGL)=13.835 | | E(DIHE)=2.984 E(IMPR)=3.712 E(VDW )=15.866 E(ELEC)=46.605 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=3.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30637.808 E(kin)=2121.808 temperature=76.262 | | Etotal =-32759.616 grad(E)=13.887 E(BOND)=1623.085 E(ANGL)=818.620 | | E(DIHE)=3871.497 E(IMPR)=206.119 E(VDW )=3011.290 E(ELEC)=-42350.852 | | E(HARM)=0.000 E(CDIH)=10.639 E(NCS )=0.000 E(NOE )=49.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=226.022 E(kin)=53.645 temperature=1.928 | | Etotal =180.161 grad(E)=0.415 E(BOND)=52.122 E(ANGL)=33.725 | | E(DIHE)=4.654 E(IMPR)=7.776 E(VDW )=105.092 E(ELEC)=220.975 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=3.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1229288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30733.289 E(kin)=2076.397 temperature=74.630 | | Etotal =-32809.686 grad(E)=13.811 E(BOND)=1635.457 E(ANGL)=831.636 | | E(DIHE)=3870.447 E(IMPR)=204.112 E(VDW )=3002.816 E(ELEC)=-42410.562 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=46.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30750.527 E(kin)=2081.400 temperature=74.810 | | Etotal =-32831.927 grad(E)=13.723 E(BOND)=1613.596 E(ANGL)=807.881 | | E(DIHE)=3872.439 E(IMPR)=198.313 E(VDW )=3009.455 E(ELEC)=-42392.383 | | E(HARM)=0.000 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=48.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.377 E(kin)=10.249 temperature=0.368 | | Etotal =13.708 grad(E)=0.093 E(BOND)=41.857 E(ANGL)=12.775 | | E(DIHE)=3.360 E(IMPR)=6.369 E(VDW )=20.288 E(ELEC)=43.689 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30665.988 E(kin)=2111.706 temperature=75.899 | | Etotal =-32777.694 grad(E)=13.846 E(BOND)=1620.713 E(ANGL)=815.935 | | E(DIHE)=3871.732 E(IMPR)=204.168 E(VDW )=3010.831 E(ELEC)=-42361.234 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=49.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.815 E(kin)=49.908 temperature=1.794 | | Etotal =159.282 grad(E)=0.369 E(BOND)=49.924 E(ANGL)=30.257 | | E(DIHE)=4.386 E(IMPR)=8.180 E(VDW )=91.579 E(ELEC)=193.451 | | E(HARM)=0.000 E(CDIH)=1.532 E(NCS )=0.000 E(NOE )=3.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00177 0.00457 0.00153 ang. mom. [amu A/ps] : 115788.73689 -79136.78763 -14713.70164 kin. ener. [Kcal/mol] : 0.01469 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-31407.968 E(kin)=1401.718 temperature=50.380 | | Etotal =-32809.686 grad(E)=13.811 E(BOND)=1635.457 E(ANGL)=831.636 | | E(DIHE)=3870.447 E(IMPR)=204.112 E(VDW )=3002.816 E(ELEC)=-42410.562 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=46.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1231690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32188.015 E(kin)=1424.630 temperature=51.204 | | Etotal =-33612.645 grad(E)=11.219 E(BOND)=1471.500 E(ANGL)=667.585 | | E(DIHE)=3866.493 E(IMPR)=166.450 E(VDW )=3113.414 E(ELEC)=-42955.742 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=50.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31902.220 E(kin)=1486.059 temperature=53.412 | | Etotal =-33388.279 grad(E)=11.774 E(BOND)=1480.329 E(ANGL)=693.369 | | E(DIHE)=3869.375 E(IMPR)=174.366 E(VDW )=3024.044 E(ELEC)=-42686.929 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=48.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=241.617 E(kin)=54.014 temperature=1.941 | | Etotal =200.905 grad(E)=0.559 E(BOND)=38.579 E(ANGL)=37.303 | | E(DIHE)=4.075 E(IMPR)=5.703 E(VDW )=37.508 E(ELEC)=168.896 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=1.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1233153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32304.106 E(kin)=1392.942 temperature=50.065 | | Etotal =-33697.048 grad(E)=10.950 E(BOND)=1493.005 E(ANGL)=655.759 | | E(DIHE)=3862.780 E(IMPR)=166.629 E(VDW )=3253.719 E(ELEC)=-43186.849 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=48.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32264.856 E(kin)=1404.365 temperature=50.476 | | Etotal =-33669.221 grad(E)=11.096 E(BOND)=1453.192 E(ANGL)=655.274 | | E(DIHE)=3861.818 E(IMPR)=167.185 E(VDW )=3205.572 E(ELEC)=-43070.627 | | E(HARM)=0.000 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=49.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.143 E(kin)=17.853 temperature=0.642 | | Etotal =31.853 grad(E)=0.219 E(BOND)=25.493 E(ANGL)=11.175 | | E(DIHE)=2.260 E(IMPR)=2.353 E(VDW )=39.086 E(ELEC)=67.142 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=0.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32083.538 E(kin)=1445.212 temperature=51.944 | | Etotal =-33528.750 grad(E)=11.435 E(BOND)=1466.760 E(ANGL)=674.322 | | E(DIHE)=3865.596 E(IMPR)=170.775 E(VDW )=3114.808 E(ELEC)=-42878.778 | | E(HARM)=0.000 E(CDIH)=9.208 E(NCS )=0.000 E(NOE )=48.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=250.297 E(kin)=57.329 temperature=2.061 | | Etotal =201.049 grad(E)=0.543 E(BOND)=35.401 E(ANGL)=33.481 | | E(DIHE)=5.013 E(IMPR)=5.650 E(VDW )=98.516 E(ELEC)=230.918 | | E(HARM)=0.000 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=1.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1234019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32301.515 E(kin)=1410.169 temperature=50.684 | | Etotal =-33711.684 grad(E)=10.892 E(BOND)=1456.383 E(ANGL)=644.804 | | E(DIHE)=3865.269 E(IMPR)=164.480 E(VDW )=3157.793 E(ELEC)=-43057.514 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=47.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32303.591 E(kin)=1391.265 temperature=50.005 | | Etotal =-33694.856 grad(E)=11.024 E(BOND)=1442.848 E(ANGL)=651.298 | | E(DIHE)=3863.727 E(IMPR)=169.168 E(VDW )=3211.889 E(ELEC)=-43091.517 | | E(HARM)=0.000 E(CDIH)=8.450 E(NCS )=0.000 E(NOE )=49.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.038 E(kin)=12.500 temperature=0.449 | | Etotal =12.508 grad(E)=0.134 E(BOND)=22.437 E(ANGL)=10.217 | | E(DIHE)=2.516 E(IMPR)=2.559 E(VDW )=31.424 E(ELEC)=38.473 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=1.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32156.889 E(kin)=1427.230 temperature=51.297 | | Etotal =-33584.118 grad(E)=11.298 E(BOND)=1458.790 E(ANGL)=666.647 | | E(DIHE)=3864.973 E(IMPR)=170.239 E(VDW )=3147.168 E(ELEC)=-42949.691 | | E(HARM)=0.000 E(CDIH)=8.955 E(NCS )=0.000 E(NOE )=48.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.193 E(kin)=53.758 temperature=1.932 | | Etotal =182.018 grad(E)=0.490 E(BOND)=33.621 E(ANGL)=29.999 | | E(DIHE)=4.432 E(IMPR)=4.903 E(VDW )=94.307 E(ELEC)=214.708 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=1.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1235015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32240.458 E(kin)=1387.459 temperature=49.868 | | Etotal =-33627.916 grad(E)=11.206 E(BOND)=1466.755 E(ANGL)=668.937 | | E(DIHE)=3858.087 E(IMPR)=181.597 E(VDW )=3129.085 E(ELEC)=-42988.239 | | E(HARM)=0.000 E(CDIH)=9.604 E(NCS )=0.000 E(NOE )=46.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32269.082 E(kin)=1383.373 temperature=49.721 | | Etotal =-33652.454 grad(E)=11.092 E(BOND)=1444.599 E(ANGL)=661.162 | | E(DIHE)=3862.015 E(IMPR)=171.386 E(VDW )=3137.746 E(ELEC)=-42984.391 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=46.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.617 E(kin)=8.533 temperature=0.307 | | Etotal =19.649 grad(E)=0.092 E(BOND)=21.832 E(ANGL)=9.285 | | E(DIHE)=2.890 E(IMPR)=4.248 E(VDW )=9.210 E(ELEC)=26.123 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=1.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32184.937 E(kin)=1416.265 temperature=50.903 | | Etotal =-33601.202 grad(E)=11.246 E(BOND)=1455.242 E(ANGL)=665.276 | | E(DIHE)=3864.234 E(IMPR)=170.526 E(VDW )=3144.813 E(ELEC)=-42958.366 | | E(HARM)=0.000 E(CDIH)=8.833 E(NCS )=0.000 E(NOE )=48.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.581 E(kin)=50.461 temperature=1.814 | | Etotal =160.686 grad(E)=0.436 E(BOND)=31.697 E(ANGL)=26.498 | | E(DIHE)=4.296 E(IMPR)=4.773 E(VDW )=81.904 E(ELEC)=187.005 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=1.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00082 -0.00415 0.00530 ang. mom. [amu A/ps] : 34730.48431 -65425.60940 17737.18048 kin. ener. [Kcal/mol] : 0.02564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-32927.360 E(kin)=700.557 temperature=25.179 | | Etotal =-33627.916 grad(E)=11.206 E(BOND)=1466.755 E(ANGL)=668.937 | | E(DIHE)=3858.087 E(IMPR)=181.597 E(VDW )=3129.085 E(ELEC)=-42988.239 | | E(HARM)=0.000 E(CDIH)=9.604 E(NCS )=0.000 E(NOE )=46.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-33680.110 E(kin)=724.911 temperature=26.055 | | Etotal =-34405.020 grad(E)=7.816 E(BOND)=1315.752 E(ANGL)=511.994 | | E(DIHE)=3851.420 E(IMPR)=136.112 E(VDW )=3187.381 E(ELEC)=-43460.063 | | E(HARM)=0.000 E(CDIH)=8.101 E(NCS )=0.000 E(NOE )=44.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33403.907 E(kin)=787.385 temperature=28.300 | | Etotal =-34191.292 grad(E)=8.539 E(BOND)=1313.375 E(ANGL)=547.486 | | E(DIHE)=3854.989 E(IMPR)=145.850 E(VDW )=3112.059 E(ELEC)=-43218.346 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=45.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.165 E(kin)=50.487 temperature=1.815 | | Etotal =190.197 grad(E)=0.729 E(BOND)=34.740 E(ANGL)=35.082 | | E(DIHE)=3.814 E(IMPR)=8.150 E(VDW )=33.956 E(ELEC)=146.660 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=1.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-33777.257 E(kin)=700.031 temperature=25.160 | | Etotal =-34477.288 grad(E)=7.396 E(BOND)=1328.554 E(ANGL)=503.344 | | E(DIHE)=3851.949 E(IMPR)=136.085 E(VDW )=3428.002 E(ELEC)=-43779.880 | | E(HARM)=0.000 E(CDIH)=8.395 E(NCS )=0.000 E(NOE )=46.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33739.391 E(kin)=706.537 temperature=25.394 | | Etotal =-34445.929 grad(E)=7.679 E(BOND)=1287.079 E(ANGL)=512.935 | | E(DIHE)=3852.365 E(IMPR)=138.124 E(VDW )=3319.820 E(ELEC)=-43608.372 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=44.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.340 E(kin)=13.190 temperature=0.474 | | Etotal =25.874 grad(E)=0.260 E(BOND)=25.197 E(ANGL)=9.656 | | E(DIHE)=2.050 E(IMPR)=1.963 E(VDW )=71.070 E(ELEC)=99.076 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=1.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33571.649 E(kin)=746.961 temperature=26.847 | | Etotal =-34318.610 grad(E)=8.109 E(BOND)=1300.227 E(ANGL)=530.211 | | E(DIHE)=3853.677 E(IMPR)=141.987 E(VDW )=3215.939 E(ELEC)=-43413.359 | | E(HARM)=0.000 E(CDIH)=7.641 E(NCS )=0.000 E(NOE )=45.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=234.462 E(kin)=54.732 temperature=1.967 | | Etotal =186.097 grad(E)=0.696 E(BOND)=33.072 E(ANGL)=30.991 | | E(DIHE)=3.331 E(IMPR)=7.076 E(VDW )=117.869 E(ELEC)=231.717 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=1.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1238194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33773.298 E(kin)=702.752 temperature=25.258 | | Etotal =-34476.050 grad(E)=7.568 E(BOND)=1300.720 E(ANGL)=507.673 | | E(DIHE)=3852.395 E(IMPR)=136.823 E(VDW )=3310.093 E(ELEC)=-43637.440 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=45.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33777.521 E(kin)=695.426 temperature=24.995 | | Etotal =-34472.946 grad(E)=7.582 E(BOND)=1287.879 E(ANGL)=507.542 | | E(DIHE)=3854.335 E(IMPR)=137.052 E(VDW )=3381.940 E(ELEC)=-43696.231 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=46.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.890 E(kin)=8.935 temperature=0.321 | | Etotal =9.566 grad(E)=0.144 E(BOND)=23.024 E(ANGL)=6.395 | | E(DIHE)=1.595 E(IMPR)=1.506 E(VDW )=36.445 E(ELEC)=43.460 | | E(HARM)=0.000 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=0.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33640.273 E(kin)=729.783 temperature=26.230 | | Etotal =-34370.055 grad(E)=7.933 E(BOND)=1296.111 E(ANGL)=522.654 | | E(DIHE)=3853.896 E(IMPR)=140.342 E(VDW )=3271.273 E(ELEC)=-43507.650 | | E(HARM)=0.000 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=45.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.643 E(kin)=51.126 temperature=1.838 | | Etotal =168.558 grad(E)=0.626 E(BOND)=30.656 E(ANGL)=27.715 | | E(DIHE)=2.888 E(IMPR)=6.288 E(VDW )=125.811 E(ELEC)=232.822 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=1.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1239834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-33720.742 E(kin)=681.787 temperature=24.505 | | Etotal =-34402.529 grad(E)=7.888 E(BOND)=1315.421 E(ANGL)=527.064 | | E(DIHE)=3859.939 E(IMPR)=138.353 E(VDW )=3240.339 E(ELEC)=-43534.498 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=42.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33751.725 E(kin)=688.799 temperature=24.757 | | Etotal =-34440.524 grad(E)=7.651 E(BOND)=1284.102 E(ANGL)=509.319 | | E(DIHE)=3857.503 E(IMPR)=134.293 E(VDW )=3238.686 E(ELEC)=-43517.203 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=44.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.397 E(kin)=4.811 temperature=0.173 | | Etotal =18.579 grad(E)=0.098 E(BOND)=21.897 E(ANGL)=7.476 | | E(DIHE)=3.647 E(IMPR)=2.449 E(VDW )=27.400 E(ELEC)=45.550 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33668.136 E(kin)=719.537 temperature=25.862 | | Etotal =-34387.673 grad(E)=7.863 E(BOND)=1293.109 E(ANGL)=519.321 | | E(DIHE)=3854.798 E(IMPR)=138.830 E(VDW )=3263.126 E(ELEC)=-43510.038 | | E(HARM)=0.000 E(CDIH)=7.890 E(NCS )=0.000 E(NOE )=45.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.224 E(kin)=47.761 temperature=1.717 | | Etotal =149.420 grad(E)=0.558 E(BOND)=29.184 E(ANGL)=24.968 | | E(DIHE)=3.467 E(IMPR)=6.166 E(VDW )=110.716 E(ELEC)=202.954 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=1.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92565 -4.59266 -8.77259 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 28002 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34402.529 grad(E)=7.888 E(BOND)=1315.421 E(ANGL)=527.064 | | E(DIHE)=3859.939 E(IMPR)=138.353 E(VDW )=3240.339 E(ELEC)=-43534.498 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=42.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34410.342 grad(E)=7.739 E(BOND)=1311.653 E(ANGL)=523.551 | | E(DIHE)=3859.892 E(IMPR)=137.725 E(VDW )=3240.238 E(ELEC)=-43534.232 | | E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=42.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34473.948 grad(E)=6.444 E(BOND)=1280.242 E(ANGL)=495.269 | | E(DIHE)=3859.490 E(IMPR)=132.857 E(VDW )=3239.376 E(ELEC)=-43531.832 | | E(HARM)=0.000 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=42.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-34610.993 grad(E)=4.141 E(BOND)=1192.368 E(ANGL)=442.929 | | E(DIHE)=3858.091 E(IMPR)=129.070 E(VDW )=3236.589 E(ELEC)=-43520.401 | | E(HARM)=0.000 E(CDIH)=8.386 E(NCS )=0.000 E(NOE )=41.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-34656.514 grad(E)=5.396 E(BOND)=1151.668 E(ANGL)=430.202 | | E(DIHE)=3857.960 E(IMPR)=139.560 E(VDW )=3232.320 E(ELEC)=-43518.587 | | E(HARM)=0.000 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=41.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-34658.565 grad(E)=4.412 E(BOND)=1156.495 E(ANGL)=431.846 | | E(DIHE)=3857.951 E(IMPR)=130.682 E(VDW )=3233.007 E(ELEC)=-43518.899 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=41.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-34707.616 grad(E)=2.774 E(BOND)=1134.720 E(ANGL)=419.160 | | E(DIHE)=3858.356 E(IMPR)=121.379 E(VDW )=3227.599 E(ELEC)=-43519.254 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=41.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-34707.663 grad(E)=2.859 E(BOND)=1134.608 E(ANGL)=419.000 | | E(DIHE)=3858.374 E(IMPR)=121.752 E(VDW )=3227.440 E(ELEC)=-43519.265 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=42.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-34727.293 grad(E)=2.613 E(BOND)=1127.729 E(ANGL)=414.617 | | E(DIHE)=3858.016 E(IMPR)=118.112 E(VDW )=3224.306 E(ELEC)=-43520.457 | | E(HARM)=0.000 E(CDIH)=8.294 E(NCS )=0.000 E(NOE )=42.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-34727.337 grad(E)=2.491 E(BOND)=1127.904 E(ANGL)=414.723 | | E(DIHE)=3858.027 E(IMPR)=117.583 E(VDW )=3224.442 E(ELEC)=-43520.403 | | E(HARM)=0.000 E(CDIH)=8.299 E(NCS )=0.000 E(NOE )=42.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-34747.326 grad(E)=2.078 E(BOND)=1120.161 E(ANGL)=409.978 | | E(DIHE)=3857.848 E(IMPR)=115.630 E(VDW )=3221.360 E(ELEC)=-43522.662 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=42.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-34749.899 grad(E)=2.870 E(BOND)=1117.999 E(ANGL)=408.557 | | E(DIHE)=3857.797 E(IMPR)=119.305 E(VDW )=3219.879 E(ELEC)=-43523.810 | | E(HARM)=0.000 E(CDIH)=8.101 E(NCS )=0.000 E(NOE )=42.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-34776.843 grad(E)=2.143 E(BOND)=1112.890 E(ANGL)=402.958 | | E(DIHE)=3858.105 E(IMPR)=113.212 E(VDW )=3214.842 E(ELEC)=-43529.347 | | E(HARM)=0.000 E(CDIH)=8.004 E(NCS )=0.000 E(NOE )=42.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-34777.899 grad(E)=2.569 E(BOND)=1113.129 E(ANGL)=402.479 | | E(DIHE)=3858.213 E(IMPR)=114.664 E(VDW )=3213.745 E(ELEC)=-43530.670 | | E(HARM)=0.000 E(CDIH)=7.987 E(NCS )=0.000 E(NOE )=42.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-34794.823 grad(E)=3.177 E(BOND)=1113.205 E(ANGL)=396.720 | | E(DIHE)=3858.000 E(IMPR)=119.006 E(VDW )=3208.344 E(ELEC)=-43540.875 | | E(HARM)=0.000 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=42.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-34795.913 grad(E)=2.498 E(BOND)=1112.385 E(ANGL)=397.395 | | E(DIHE)=3858.025 E(IMPR)=115.111 E(VDW )=3209.331 E(ELEC)=-43538.872 | | E(HARM)=0.000 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=42.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-34819.516 grad(E)=1.788 E(BOND)=1114.553 E(ANGL)=392.715 | | E(DIHE)=3857.730 E(IMPR)=111.329 E(VDW )=3205.195 E(ELEC)=-43551.973 | | E(HARM)=0.000 E(CDIH)=8.079 E(NCS )=0.000 E(NOE )=42.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-34823.637 grad(E)=2.452 E(BOND)=1119.425 E(ANGL)=391.792 | | E(DIHE)=3857.618 E(IMPR)=113.570 E(VDW )=3202.958 E(ELEC)=-43560.145 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=42.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-34856.028 grad(E)=2.027 E(BOND)=1123.693 E(ANGL)=389.701 | | E(DIHE)=3856.903 E(IMPR)=111.596 E(VDW )=3198.636 E(ELEC)=-43587.885 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=43.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-34857.571 grad(E)=2.488 E(BOND)=1127.053 E(ANGL)=390.907 | | E(DIHE)=3856.755 E(IMPR)=113.817 E(VDW )=3197.814 E(ELEC)=-43595.363 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=43.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-34865.960 grad(E)=5.076 E(BOND)=1140.625 E(ANGL)=390.608 | | E(DIHE)=3856.752 E(IMPR)=130.515 E(VDW )=3195.336 E(ELEC)=-43631.572 | | E(HARM)=0.000 E(CDIH)=7.674 E(NCS )=0.000 E(NOE )=44.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-34876.929 grad(E)=2.693 E(BOND)=1131.369 E(ANGL)=389.316 | | E(DIHE)=3856.690 E(IMPR)=114.219 E(VDW )=3195.949 E(ELEC)=-43616.064 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=43.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-34891.376 grad(E)=2.376 E(BOND)=1139.458 E(ANGL)=386.569 | | E(DIHE)=3856.610 E(IMPR)=113.872 E(VDW )=3194.982 E(ELEC)=-43634.634 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=44.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-34892.369 grad(E)=1.816 E(BOND)=1136.853 E(ANGL)=386.678 | | E(DIHE)=3856.615 E(IMPR)=111.588 E(VDW )=3195.072 E(ELEC)=-43630.886 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=44.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-34901.881 grad(E)=1.322 E(BOND)=1136.776 E(ANGL)=384.353 | | E(DIHE)=3856.259 E(IMPR)=109.656 E(VDW )=3194.789 E(ELEC)=-43635.441 | | E(HARM)=0.000 E(CDIH)=7.585 E(NCS )=0.000 E(NOE )=44.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-34903.254 grad(E)=1.789 E(BOND)=1137.664 E(ANGL)=383.627 | | E(DIHE)=3856.091 E(IMPR)=110.842 E(VDW )=3194.716 E(ELEC)=-43637.943 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=44.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-34913.857 grad(E)=1.997 E(BOND)=1135.437 E(ANGL)=381.676 | | E(DIHE)=3855.614 E(IMPR)=111.306 E(VDW )=3194.734 E(ELEC)=-43644.303 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=44.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-34913.857 grad(E)=2.003 E(BOND)=1135.436 E(ANGL)=381.674 | | E(DIHE)=3855.613 E(IMPR)=111.329 E(VDW )=3194.735 E(ELEC)=-43644.322 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=44.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-34928.012 grad(E)=1.485 E(BOND)=1131.116 E(ANGL)=381.445 | | E(DIHE)=3854.782 E(IMPR)=109.529 E(VDW )=3195.239 E(ELEC)=-43651.694 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=44.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-34929.802 grad(E)=1.992 E(BOND)=1130.290 E(ANGL)=382.324 | | E(DIHE)=3854.406 E(IMPR)=111.325 E(VDW )=3195.694 E(ELEC)=-43655.393 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=44.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-34938.568 grad(E)=2.816 E(BOND)=1124.985 E(ANGL)=385.297 | | E(DIHE)=3853.130 E(IMPR)=116.526 E(VDW )=3197.435 E(ELEC)=-43667.178 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=44.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-34940.720 grad(E)=1.853 E(BOND)=1125.691 E(ANGL)=383.853 | | E(DIHE)=3853.501 E(IMPR)=111.712 E(VDW )=3196.768 E(ELEC)=-43663.565 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=44.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-34951.018 grad(E)=1.234 E(BOND)=1121.871 E(ANGL)=384.948 | | E(DIHE)=3853.290 E(IMPR)=110.291 E(VDW )=3198.091 E(ELEC)=-43670.490 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=43.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-34951.103 grad(E)=1.344 E(BOND)=1121.767 E(ANGL)=385.205 | | E(DIHE)=3853.277 E(IMPR)=110.624 E(VDW )=3198.247 E(ELEC)=-43671.176 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=43.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-34958.676 grad(E)=1.138 E(BOND)=1118.679 E(ANGL)=384.273 | | E(DIHE)=3853.007 E(IMPR)=109.588 E(VDW )=3199.467 E(ELEC)=-43674.386 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=43.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-34959.998 grad(E)=1.648 E(BOND)=1117.634 E(ANGL)=384.280 | | E(DIHE)=3852.867 E(IMPR)=110.737 E(VDW )=3200.319 E(ELEC)=-43676.390 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=43.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-34966.067 grad(E)=2.401 E(BOND)=1116.365 E(ANGL)=383.800 | | E(DIHE)=3852.338 E(IMPR)=113.203 E(VDW )=3202.622 E(ELEC)=-43684.648 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=43.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-34966.748 grad(E)=1.778 E(BOND)=1116.378 E(ANGL)=383.704 | | E(DIHE)=3852.458 E(IMPR)=111.031 E(VDW )=3202.023 E(ELEC)=-43682.663 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=43.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-34976.441 grad(E)=1.150 E(BOND)=1116.977 E(ANGL)=383.384 | | E(DIHE)=3852.110 E(IMPR)=109.095 E(VDW )=3203.859 E(ELEC)=-43692.037 | | E(HARM)=0.000 E(CDIH)=6.802 E(NCS )=0.000 E(NOE )=43.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-34978.713 grad(E)=1.505 E(BOND)=1118.889 E(ANGL)=384.211 | | E(DIHE)=3851.887 E(IMPR)=109.978 E(VDW )=3205.477 E(ELEC)=-43699.243 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=43.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-34987.707 grad(E)=1.540 E(BOND)=1123.124 E(ANGL)=384.660 | | E(DIHE)=3852.075 E(IMPR)=109.733 E(VDW )=3207.762 E(ELEC)=-43715.073 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=43.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-34987.728 grad(E)=1.617 E(BOND)=1123.437 E(ANGL)=384.744 | | E(DIHE)=3852.088 E(IMPR)=109.982 E(VDW )=3207.893 E(ELEC)=-43715.881 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=43.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-34996.147 grad(E)=1.518 E(BOND)=1128.748 E(ANGL)=384.651 | | E(DIHE)=3852.463 E(IMPR)=109.225 E(VDW )=3210.752 E(ELEC)=-43731.840 | | E(HARM)=0.000 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=42.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-34996.184 grad(E)=1.420 E(BOND)=1128.280 E(ANGL)=384.576 | | E(DIHE)=3852.436 E(IMPR)=108.957 E(VDW )=3210.558 E(ELEC)=-43730.852 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=42.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-35003.788 grad(E)=1.125 E(BOND)=1129.386 E(ANGL)=382.787 | | E(DIHE)=3852.282 E(IMPR)=108.361 E(VDW )=3213.180 E(ELEC)=-43739.385 | | E(HARM)=0.000 E(CDIH)=6.967 E(NCS )=0.000 E(NOE )=42.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-35004.005 grad(E)=1.320 E(BOND)=1129.934 E(ANGL)=382.632 | | E(DIHE)=3852.261 E(IMPR)=108.951 E(VDW )=3213.743 E(ELEC)=-43741.080 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=42.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-35010.709 grad(E)=1.419 E(BOND)=1130.575 E(ANGL)=380.950 | | E(DIHE)=3851.887 E(IMPR)=109.006 E(VDW )=3216.908 E(ELEC)=-43749.386 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=42.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-35010.709 grad(E)=1.408 E(BOND)=1130.557 E(ANGL)=380.955 | | E(DIHE)=3851.890 E(IMPR)=108.979 E(VDW )=3216.883 E(ELEC)=-43749.325 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=42.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35014.610 grad(E)=1.830 E(BOND)=1132.567 E(ANGL)=380.651 | | E(DIHE)=3851.611 E(IMPR)=110.745 E(VDW )=3220.241 E(ELEC)=-43759.679 | | E(HARM)=0.000 E(CDIH)=6.934 E(NCS )=0.000 E(NOE )=42.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-35015.437 grad(E)=1.223 E(BOND)=1131.655 E(ANGL)=380.531 | | E(DIHE)=3851.684 E(IMPR)=108.840 E(VDW )=3219.211 E(ELEC)=-43756.632 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=42.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-35020.768 grad(E)=0.859 E(BOND)=1131.777 E(ANGL)=380.530 | | E(DIHE)=3851.495 E(IMPR)=108.153 E(VDW )=3221.118 E(ELEC)=-43763.103 | | E(HARM)=0.000 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=42.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-35022.501 grad(E)=1.205 E(BOND)=1132.956 E(ANGL)=381.280 | | E(DIHE)=3851.338 E(IMPR)=108.980 E(VDW )=3223.103 E(ELEC)=-43769.439 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=42.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-35028.854 grad(E)=1.634 E(BOND)=1129.993 E(ANGL)=381.126 | | E(DIHE)=3850.756 E(IMPR)=109.903 E(VDW )=3227.720 E(ELEC)=-43777.541 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=42.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-35028.890 grad(E)=1.518 E(BOND)=1130.085 E(ANGL)=381.062 | | E(DIHE)=3850.792 E(IMPR)=109.574 E(VDW )=3227.384 E(ELEC)=-43776.980 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=42.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35032.973 grad(E)=1.680 E(BOND)=1127.205 E(ANGL)=380.935 | | E(DIHE)=3850.409 E(IMPR)=109.888 E(VDW )=3232.032 E(ELEC)=-43782.660 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=42.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-35033.584 grad(E)=1.169 E(BOND)=1127.651 E(ANGL)=380.767 | | E(DIHE)=3850.504 E(IMPR)=108.689 E(VDW )=3230.761 E(ELEC)=-43781.158 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=42.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-35037.618 grad(E)=0.761 E(BOND)=1125.479 E(ANGL)=379.916 | | E(DIHE)=3850.385 E(IMPR)=107.814 E(VDW )=3232.771 E(ELEC)=-43783.239 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=42.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-35038.617 grad(E)=1.002 E(BOND)=1124.328 E(ANGL)=379.622 | | E(DIHE)=3850.313 E(IMPR)=108.269 E(VDW )=3234.443 E(ELEC)=-43784.906 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=42.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-35042.448 grad(E)=1.042 E(BOND)=1123.728 E(ANGL)=379.116 | | E(DIHE)=3849.957 E(IMPR)=108.504 E(VDW )=3237.475 E(ELEC)=-43790.637 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=42.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-35042.453 grad(E)=1.080 E(BOND)=1123.740 E(ANGL)=379.117 | | E(DIHE)=3849.945 E(IMPR)=108.591 E(VDW )=3237.590 E(ELEC)=-43790.849 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=42.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-35046.097 grad(E)=1.069 E(BOND)=1125.079 E(ANGL)=379.294 | | E(DIHE)=3849.728 E(IMPR)=108.827 E(VDW )=3241.105 E(ELEC)=-43799.600 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=42.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-35046.106 grad(E)=1.016 E(BOND)=1124.978 E(ANGL)=379.261 | | E(DIHE)=3849.737 E(IMPR)=108.701 E(VDW )=3240.933 E(ELEC)=-43799.183 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=42.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35050.260 grad(E)=0.908 E(BOND)=1125.864 E(ANGL)=378.779 | | E(DIHE)=3849.453 E(IMPR)=108.697 E(VDW )=3244.216 E(ELEC)=-43806.818 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=42.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-35050.615 grad(E)=1.198 E(BOND)=1126.539 E(ANGL)=378.807 | | E(DIHE)=3849.353 E(IMPR)=109.351 E(VDW )=3245.530 E(ELEC)=-43809.788 | | E(HARM)=0.000 E(CDIH)=6.804 E(NCS )=0.000 E(NOE )=42.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-35053.867 grad(E)=1.375 E(BOND)=1128.051 E(ANGL)=378.003 | | E(DIHE)=3849.240 E(IMPR)=110.102 E(VDW )=3250.255 E(ELEC)=-43819.367 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=42.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-35054.141 grad(E)=1.043 E(BOND)=1127.551 E(ANGL)=378.073 | | E(DIHE)=3849.260 E(IMPR)=109.265 E(VDW )=3249.202 E(ELEC)=-43817.281 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=42.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-35057.839 grad(E)=0.717 E(BOND)=1127.419 E(ANGL)=376.843 | | E(DIHE)=3849.157 E(IMPR)=108.987 E(VDW )=3252.046 E(ELEC)=-43822.241 | | E(HARM)=0.000 E(CDIH)=6.936 E(NCS )=0.000 E(NOE )=43.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-35058.460 grad(E)=0.963 E(BOND)=1127.854 E(ANGL)=376.423 | | E(DIHE)=3849.111 E(IMPR)=109.517 E(VDW )=3253.833 E(ELEC)=-43825.263 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=43.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-35060.481 grad(E)=1.638 E(BOND)=1129.044 E(ANGL)=375.999 | | E(DIHE)=3849.054 E(IMPR)=111.047 E(VDW )=3257.942 E(ELEC)=-43833.630 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=43.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-35060.993 grad(E)=1.090 E(BOND)=1128.502 E(ANGL)=376.024 | | E(DIHE)=3849.067 E(IMPR)=109.745 E(VDW )=3256.646 E(ELEC)=-43831.038 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=43.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35064.381 grad(E)=0.703 E(BOND)=1129.510 E(ANGL)=376.152 | | E(DIHE)=3849.186 E(IMPR)=108.772 E(VDW )=3259.641 E(ELEC)=-43837.614 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=43.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-35064.817 grad(E)=0.905 E(BOND)=1130.377 E(ANGL)=376.443 | | E(DIHE)=3849.260 E(IMPR)=108.920 E(VDW )=3261.206 E(ELEC)=-43840.963 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=43.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-35068.366 grad(E)=0.690 E(BOND)=1130.816 E(ANGL)=376.342 | | E(DIHE)=3849.275 E(IMPR)=108.219 E(VDW )=3264.355 E(ELEC)=-43847.326 | | E(HARM)=0.000 E(CDIH)=6.745 E(NCS )=0.000 E(NOE )=43.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-35068.853 grad(E)=0.941 E(BOND)=1131.443 E(ANGL)=376.546 | | E(DIHE)=3849.302 E(IMPR)=108.516 E(VDW )=3266.078 E(ELEC)=-43850.708 | | E(HARM)=0.000 E(CDIH)=6.747 E(NCS )=0.000 E(NOE )=43.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-35071.266 grad(E)=1.415 E(BOND)=1130.850 E(ANGL)=375.523 | | E(DIHE)=3849.032 E(IMPR)=109.563 E(VDW )=3271.028 E(ELEC)=-43857.364 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=43.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-35071.732 grad(E)=0.973 E(BOND)=1130.787 E(ANGL)=375.663 | | E(DIHE)=3849.103 E(IMPR)=108.537 E(VDW )=3269.579 E(ELEC)=-43855.460 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=43.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-35074.609 grad(E)=0.896 E(BOND)=1129.256 E(ANGL)=374.680 | | E(DIHE)=3848.893 E(IMPR)=108.694 E(VDW )=3273.211 E(ELEC)=-43859.428 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=43.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-35074.609 grad(E)=0.896 E(BOND)=1129.256 E(ANGL)=374.680 | | E(DIHE)=3848.894 E(IMPR)=108.692 E(VDW )=3273.208 E(ELEC)=-43859.425 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=43.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35077.232 grad(E)=0.883 E(BOND)=1127.963 E(ANGL)=374.475 | | E(DIHE)=3848.722 E(IMPR)=108.816 E(VDW )=3276.532 E(ELEC)=-43863.741 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=43.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-35077.247 grad(E)=0.952 E(BOND)=1127.902 E(ANGL)=374.485 | | E(DIHE)=3848.709 E(IMPR)=108.945 E(VDW )=3276.808 E(ELEC)=-43864.092 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=43.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-35079.485 grad(E)=0.942 E(BOND)=1127.608 E(ANGL)=375.284 | | E(DIHE)=3848.569 E(IMPR)=108.886 E(VDW )=3280.655 E(ELEC)=-43870.387 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=42.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-35079.538 grad(E)=0.808 E(BOND)=1127.582 E(ANGL)=375.133 | | E(DIHE)=3848.584 E(IMPR)=108.671 E(VDW )=3280.141 E(ELEC)=-43869.560 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=42.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-35081.804 grad(E)=0.628 E(BOND)=1127.583 E(ANGL)=375.609 | | E(DIHE)=3848.533 E(IMPR)=108.423 E(VDW )=3282.671 E(ELEC)=-43874.505 | | E(HARM)=0.000 E(CDIH)=6.933 E(NCS )=0.000 E(NOE )=42.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-35082.165 grad(E)=0.876 E(BOND)=1127.825 E(ANGL)=376.058 | | E(DIHE)=3848.509 E(IMPR)=108.799 E(VDW )=3284.188 E(ELEC)=-43877.417 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=42.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35083.886 grad(E)=1.189 E(BOND)=1128.024 E(ANGL)=376.379 | | E(DIHE)=3848.503 E(IMPR)=109.346 E(VDW )=3288.461 E(ELEC)=-43884.423 | | E(HARM)=0.000 E(CDIH)=6.991 E(NCS )=0.000 E(NOE )=42.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-35084.119 grad(E)=0.854 E(BOND)=1127.864 E(ANGL)=376.222 | | E(DIHE)=3848.501 E(IMPR)=108.737 E(VDW )=3287.351 E(ELEC)=-43882.627 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=42.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-35086.675 grad(E)=0.574 E(BOND)=1127.725 E(ANGL)=375.855 | | E(DIHE)=3848.515 E(IMPR)=107.962 E(VDW )=3290.519 E(ELEC)=-43887.003 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=42.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-35087.111 grad(E)=0.762 E(BOND)=1127.961 E(ANGL)=375.843 | | E(DIHE)=3848.533 E(IMPR)=108.026 E(VDW )=3292.514 E(ELEC)=-43889.701 | | E(HARM)=0.000 E(CDIH)=6.988 E(NCS )=0.000 E(NOE )=42.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-35090.102 grad(E)=0.611 E(BOND)=1128.793 E(ANGL)=375.454 | | E(DIHE)=3848.194 E(IMPR)=107.732 E(VDW )=3296.981 E(ELEC)=-43896.887 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=42.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-35090.303 grad(E)=0.774 E(BOND)=1129.330 E(ANGL)=375.481 | | E(DIHE)=3848.089 E(IMPR)=107.968 E(VDW )=3298.504 E(ELEC)=-43899.285 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=42.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-35092.278 grad(E)=1.180 E(BOND)=1132.681 E(ANGL)=376.253 | | E(DIHE)=3847.873 E(IMPR)=108.876 E(VDW )=3304.499 E(ELEC)=-43912.022 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=42.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-35092.613 grad(E)=0.828 E(BOND)=1131.570 E(ANGL)=375.914 | | E(DIHE)=3847.925 E(IMPR)=108.097 E(VDW )=3302.822 E(ELEC)=-43908.512 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=42.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-35094.800 grad(E)=0.796 E(BOND)=1133.853 E(ANGL)=376.440 | | E(DIHE)=3848.006 E(IMPR)=107.996 E(VDW )=3307.186 E(ELEC)=-43917.777 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=42.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-35094.806 grad(E)=0.754 E(BOND)=1133.709 E(ANGL)=376.396 | | E(DIHE)=3848.001 E(IMPR)=107.933 E(VDW )=3306.960 E(ELEC)=-43917.305 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=42.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-35096.980 grad(E)=0.648 E(BOND)=1134.192 E(ANGL)=375.946 | | E(DIHE)=3847.815 E(IMPR)=107.993 E(VDW )=3310.453 E(ELEC)=-43922.756 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=42.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-35097.064 grad(E)=0.783 E(BOND)=1134.420 E(ANGL)=375.904 | | E(DIHE)=3847.776 E(IMPR)=108.244 E(VDW )=3311.301 E(ELEC)=-43924.058 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=42.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-35098.752 grad(E)=1.064 E(BOND)=1133.960 E(ANGL)=375.112 | | E(DIHE)=3847.814 E(IMPR)=108.633 E(VDW )=3315.703 E(ELEC)=-43929.190 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=42.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-35098.867 grad(E)=0.835 E(BOND)=1133.974 E(ANGL)=375.215 | | E(DIHE)=3847.804 E(IMPR)=108.252 E(VDW )=3314.807 E(ELEC)=-43928.159 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=42.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-35101.109 grad(E)=0.579 E(BOND)=1133.248 E(ANGL)=374.825 | | E(DIHE)=3847.951 E(IMPR)=107.730 E(VDW )=3318.303 E(ELEC)=-43932.347 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=42.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-35101.250 grad(E)=0.716 E(BOND)=1133.158 E(ANGL)=374.792 | | E(DIHE)=3848.004 E(IMPR)=107.873 E(VDW )=3319.444 E(ELEC)=-43933.691 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=42.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35103.327 grad(E)=0.736 E(BOND)=1132.831 E(ANGL)=375.225 | | E(DIHE)=3847.894 E(IMPR)=108.013 E(VDW )=3323.007 E(ELEC)=-43939.439 | | E(HARM)=0.000 E(CDIH)=7.045 E(NCS )=0.000 E(NOE )=42.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-35103.398 grad(E)=0.886 E(BOND)=1132.857 E(ANGL)=375.390 | | E(DIHE)=3847.873 E(IMPR)=108.250 E(VDW )=3323.813 E(ELEC)=-43940.720 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=42.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-35104.757 grad(E)=0.980 E(BOND)=1132.984 E(ANGL)=376.384 | | E(DIHE)=3847.857 E(IMPR)=108.526 E(VDW )=3328.366 E(ELEC)=-43947.975 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=42.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-35104.969 grad(E)=0.676 E(BOND)=1132.855 E(ANGL)=376.052 | | E(DIHE)=3847.858 E(IMPR)=108.054 E(VDW )=3327.131 E(ELEC)=-43946.029 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=42.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-35106.425 grad(E)=0.476 E(BOND)=1132.252 E(ANGL)=375.901 | | E(DIHE)=3847.952 E(IMPR)=107.823 E(VDW )=3329.049 E(ELEC)=-43948.462 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=41.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-35107.200 grad(E)=0.632 E(BOND)=1131.857 E(ANGL)=375.958 | | E(DIHE)=3848.107 E(IMPR)=107.983 E(VDW )=3331.838 E(ELEC)=-43951.945 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=41.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-35108.855 grad(E)=0.857 E(BOND)=1130.766 E(ANGL)=375.319 | | E(DIHE)=3847.882 E(IMPR)=108.626 E(VDW )=3335.803 E(ELEC)=-43956.221 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=41.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-35108.893 grad(E)=0.740 E(BOND)=1130.854 E(ANGL)=375.366 | | E(DIHE)=3847.909 E(IMPR)=108.389 E(VDW )=3335.277 E(ELEC)=-43955.661 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=41.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-35110.628 grad(E)=0.704 E(BOND)=1130.771 E(ANGL)=375.079 | | E(DIHE)=3847.760 E(IMPR)=108.505 E(VDW )=3338.699 E(ELEC)=-43960.430 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=41.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-35110.629 grad(E)=0.722 E(BOND)=1130.778 E(ANGL)=375.078 | | E(DIHE)=3847.756 E(IMPR)=108.532 E(VDW )=3338.785 E(ELEC)=-43960.548 | | E(HARM)=0.000 E(CDIH)=7.009 E(NCS )=0.000 E(NOE )=41.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35112.365 grad(E)=0.723 E(BOND)=1131.773 E(ANGL)=375.227 | | E(DIHE)=3847.720 E(IMPR)=108.463 E(VDW )=3342.372 E(ELEC)=-43966.952 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=42.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-35112.368 grad(E)=0.757 E(BOND)=1131.837 E(ANGL)=375.245 | | E(DIHE)=3847.719 E(IMPR)=108.508 E(VDW )=3342.544 E(ELEC)=-43967.256 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=42.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-35113.834 grad(E)=0.842 E(BOND)=1133.562 E(ANGL)=375.680 | | E(DIHE)=3847.648 E(IMPR)=108.693 E(VDW )=3346.376 E(ELEC)=-43974.899 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=42.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-35113.871 grad(E)=0.721 E(BOND)=1133.285 E(ANGL)=375.593 | | E(DIHE)=3847.656 E(IMPR)=108.510 E(VDW )=3345.851 E(ELEC)=-43973.862 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=42.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-35115.670 grad(E)=0.511 E(BOND)=1134.333 E(ANGL)=375.596 | | E(DIHE)=3847.529 E(IMPR)=108.146 E(VDW )=3348.857 E(ELEC)=-43979.293 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=42.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-35115.871 grad(E)=0.669 E(BOND)=1134.990 E(ANGL)=375.703 | | E(DIHE)=3847.478 E(IMPR)=108.300 E(VDW )=3350.271 E(ELEC)=-43981.812 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=42.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-35117.386 grad(E)=0.873 E(BOND)=1135.365 E(ANGL)=374.913 | | E(DIHE)=3847.323 E(IMPR)=108.727 E(VDW )=3353.989 E(ELEC)=-43986.944 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=42.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-35117.408 grad(E)=0.778 E(BOND)=1135.288 E(ANGL)=374.972 | | E(DIHE)=3847.339 E(IMPR)=108.568 E(VDW )=3353.591 E(ELEC)=-43986.401 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=42.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-35118.983 grad(E)=0.603 E(BOND)=1135.412 E(ANGL)=374.282 | | E(DIHE)=3847.234 E(IMPR)=108.583 E(VDW )=3356.932 E(ELEC)=-43990.691 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=42.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-35118.984 grad(E)=0.618 E(BOND)=1135.424 E(ANGL)=374.270 | | E(DIHE)=3847.232 E(IMPR)=108.606 E(VDW )=3357.017 E(ELEC)=-43990.799 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=42.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-35120.508 grad(E)=0.441 E(BOND)=1135.429 E(ANGL)=374.288 | | E(DIHE)=3847.234 E(IMPR)=108.415 E(VDW )=3359.221 E(ELEC)=-43994.388 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=42.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-35121.121 grad(E)=0.627 E(BOND)=1135.810 E(ANGL)=374.543 | | E(DIHE)=3847.247 E(IMPR)=108.659 E(VDW )=3361.796 E(ELEC)=-43998.513 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=42.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-35122.702 grad(E)=0.907 E(BOND)=1136.294 E(ANGL)=375.564 | | E(DIHE)=3846.891 E(IMPR)=109.378 E(VDW )=3366.487 E(ELEC)=-44006.740 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=42.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-35122.817 grad(E)=0.708 E(BOND)=1136.089 E(ANGL)=375.285 | | E(DIHE)=3846.961 E(IMPR)=108.982 E(VDW )=3365.508 E(ELEC)=-44005.046 | | E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=42.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-35124.142 grad(E)=0.842 E(BOND)=1135.717 E(ANGL)=375.858 | | E(DIHE)=3846.793 E(IMPR)=109.209 E(VDW )=3369.057 E(ELEC)=-44010.196 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=42.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-35124.209 grad(E)=0.679 E(BOND)=1135.725 E(ANGL)=375.718 | | E(DIHE)=3846.822 E(IMPR)=108.971 E(VDW )=3368.413 E(ELEC)=-44009.273 | | E(HARM)=0.000 E(CDIH)=7.025 E(NCS )=0.000 E(NOE )=42.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35125.650 grad(E)=0.604 E(BOND)=1134.647 E(ANGL)=375.776 | | E(DIHE)=3846.872 E(IMPR)=108.646 E(VDW )=3371.019 E(ELEC)=-44011.997 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=42.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-35125.674 grad(E)=0.686 E(BOND)=1134.530 E(ANGL)=375.811 | | E(DIHE)=3846.881 E(IMPR)=108.708 E(VDW )=3371.407 E(ELEC)=-44012.396 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=42.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-35126.849 grad(E)=0.754 E(BOND)=1133.404 E(ANGL)=375.835 | | E(DIHE)=3846.879 E(IMPR)=108.653 E(VDW )=3374.459 E(ELEC)=-44015.452 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=42.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-35126.897 grad(E)=0.619 E(BOND)=1133.544 E(ANGL)=375.804 | | E(DIHE)=3846.879 E(IMPR)=108.501 E(VDW )=3373.950 E(ELEC)=-44014.948 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=42.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-35128.232 grad(E)=0.440 E(BOND)=1133.281 E(ANGL)=375.863 | | E(DIHE)=3846.760 E(IMPR)=108.309 E(VDW )=3376.061 E(ELEC)=-44017.896 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=42.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-35128.406 grad(E)=0.585 E(BOND)=1133.291 E(ANGL)=375.980 | | E(DIHE)=3846.705 E(IMPR)=108.466 E(VDW )=3377.158 E(ELEC)=-44019.409 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=42.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-35129.857 grad(E)=0.633 E(BOND)=1134.047 E(ANGL)=376.178 | | E(DIHE)=3846.852 E(IMPR)=108.613 E(VDW )=3379.829 E(ELEC)=-44024.800 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=42.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-35129.866 grad(E)=0.685 E(BOND)=1134.139 E(ANGL)=376.214 | | E(DIHE)=3846.866 E(IMPR)=108.690 E(VDW )=3380.060 E(ELEC)=-44025.260 | | E(HARM)=0.000 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=42.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-35130.991 grad(E)=0.788 E(BOND)=1135.149 E(ANGL)=376.218 | | E(DIHE)=3846.944 E(IMPR)=109.117 E(VDW )=3382.958 E(ELEC)=-44030.806 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=42.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-35131.054 grad(E)=0.628 E(BOND)=1134.910 E(ANGL)=376.186 | | E(DIHE)=3846.928 E(IMPR)=108.854 E(VDW )=3382.412 E(ELEC)=-44029.771 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=42.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-35132.478 grad(E)=0.410 E(BOND)=1135.073 E(ANGL)=375.840 | | E(DIHE)=3846.749 E(IMPR)=108.649 E(VDW )=3384.462 E(ELEC)=-44032.672 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=42.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-35132.791 grad(E)=0.541 E(BOND)=1135.419 E(ANGL)=375.733 | | E(DIHE)=3846.626 E(IMPR)=108.817 E(VDW )=3385.992 E(ELEC)=-44034.802 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=42.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-35134.354 grad(E)=0.516 E(BOND)=1135.631 E(ANGL)=375.509 | | E(DIHE)=3846.602 E(IMPR)=108.548 E(VDW )=3388.538 E(ELEC)=-44038.620 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=42.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-35134.430 grad(E)=0.640 E(BOND)=1135.802 E(ANGL)=375.518 | | E(DIHE)=3846.599 E(IMPR)=108.622 E(VDW )=3389.243 E(ELEC)=-44039.660 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=42.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-35134.838 grad(E)=1.166 E(BOND)=1137.325 E(ANGL)=376.141 | | E(DIHE)=3846.436 E(IMPR)=109.262 E(VDW )=3392.390 E(ELEC)=-44045.793 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=42.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-35135.366 grad(E)=0.608 E(BOND)=1136.568 E(ANGL)=375.811 | | E(DIHE)=3846.503 E(IMPR)=108.471 E(VDW )=3391.030 E(ELEC)=-44043.168 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=42.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35136.498 grad(E)=0.447 E(BOND)=1137.411 E(ANGL)=376.249 | | E(DIHE)=3846.414 E(IMPR)=108.352 E(VDW )=3392.524 E(ELEC)=-44046.803 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=42.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-35136.644 grad(E)=0.600 E(BOND)=1137.963 E(ANGL)=376.547 | | E(DIHE)=3846.373 E(IMPR)=108.507 E(VDW )=3393.297 E(ELEC)=-44048.659 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=42.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-35137.663 grad(E)=0.706 E(BOND)=1138.752 E(ANGL)=376.946 | | E(DIHE)=3846.469 E(IMPR)=108.567 E(VDW )=3395.418 E(ELEC)=-44053.083 | | E(HARM)=0.000 E(CDIH)=6.904 E(NCS )=0.000 E(NOE )=42.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-35137.697 grad(E)=0.592 E(BOND)=1138.596 E(ANGL)=376.865 | | E(DIHE)=3846.453 E(IMPR)=108.432 E(VDW )=3395.093 E(ELEC)=-44052.412 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=42.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-35138.966 grad(E)=0.444 E(BOND)=1138.186 E(ANGL)=376.513 | | E(DIHE)=3846.452 E(IMPR)=108.299 E(VDW )=3396.750 E(ELEC)=-44054.428 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=42.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-35139.039 grad(E)=0.550 E(BOND)=1138.152 E(ANGL)=376.460 | | E(DIHE)=3846.455 E(IMPR)=108.409 E(VDW )=3397.264 E(ELEC)=-44055.042 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=42.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-35140.230 grad(E)=0.589 E(BOND)=1137.196 E(ANGL)=375.770 | | E(DIHE)=3846.394 E(IMPR)=108.688 E(VDW )=3399.076 E(ELEC)=-44056.605 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=42.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-35140.230 grad(E)=0.604 E(BOND)=1137.178 E(ANGL)=375.757 | | E(DIHE)=3846.393 E(IMPR)=108.713 E(VDW )=3399.124 E(ELEC)=-44056.646 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=42.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-35141.130 grad(E)=0.724 E(BOND)=1136.795 E(ANGL)=375.699 | | E(DIHE)=3846.429 E(IMPR)=108.990 E(VDW )=3401.021 E(ELEC)=-44059.276 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=42.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-35141.187 grad(E)=0.570 E(BOND)=1136.827 E(ANGL)=375.681 | | E(DIHE)=3846.420 E(IMPR)=108.783 E(VDW )=3400.644 E(ELEC)=-44058.761 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=42.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35142.308 grad(E)=0.387 E(BOND)=1136.924 E(ANGL)=376.027 | | E(DIHE)=3846.297 E(IMPR)=108.589 E(VDW )=3402.045 E(ELEC)=-44061.359 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=42.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-35142.422 grad(E)=0.498 E(BOND)=1137.071 E(ANGL)=376.245 | | E(DIHE)=3846.247 E(IMPR)=108.688 E(VDW )=3402.666 E(ELEC)=-44062.492 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=42.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-35143.488 grad(E)=0.543 E(BOND)=1137.137 E(ANGL)=376.436 | | E(DIHE)=3846.244 E(IMPR)=108.570 E(VDW )=3404.157 E(ELEC)=-44065.115 | | E(HARM)=0.000 E(CDIH)=6.930 E(NCS )=0.000 E(NOE )=42.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-35143.510 grad(E)=0.626 E(BOND)=1137.188 E(ANGL)=376.491 | | E(DIHE)=3846.244 E(IMPR)=108.632 E(VDW )=3404.403 E(ELEC)=-44065.542 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=42.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-35144.307 grad(E)=0.688 E(BOND)=1137.265 E(ANGL)=376.490 | | E(DIHE)=3846.277 E(IMPR)=108.479 E(VDW )=3406.059 E(ELEC)=-44067.868 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=42.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-35144.368 grad(E)=0.527 E(BOND)=1137.208 E(ANGL)=376.465 | | E(DIHE)=3846.269 E(IMPR)=108.356 E(VDW )=3405.707 E(ELEC)=-44067.380 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=42.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-35145.253 grad(E)=0.382 E(BOND)=1137.017 E(ANGL)=376.173 | | E(DIHE)=3846.229 E(IMPR)=108.259 E(VDW )=3406.480 E(ELEC)=-44068.359 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=42.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-35145.498 grad(E)=0.544 E(BOND)=1136.999 E(ANGL)=376.012 | | E(DIHE)=3846.198 E(IMPR)=108.433 E(VDW )=3407.165 E(ELEC)=-44069.208 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=42.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-35146.422 grad(E)=0.639 E(BOND)=1137.306 E(ANGL)=375.926 | | E(DIHE)=3846.193 E(IMPR)=108.538 E(VDW )=3408.638 E(ELEC)=-44071.867 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=42.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-35146.454 grad(E)=0.534 E(BOND)=1137.221 E(ANGL)=375.918 | | E(DIHE)=3846.192 E(IMPR)=108.414 E(VDW )=3408.408 E(ELEC)=-44071.458 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=42.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-35147.480 grad(E)=0.447 E(BOND)=1137.970 E(ANGL)=376.224 | | E(DIHE)=3846.133 E(IMPR)=108.450 E(VDW )=3409.612 E(ELEC)=-44074.693 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=41.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-35147.497 grad(E)=0.505 E(BOND)=1138.114 E(ANGL)=376.291 | | E(DIHE)=3846.125 E(IMPR)=108.525 E(VDW )=3409.791 E(ELEC)=-44075.166 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=41.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-35148.503 grad(E)=0.521 E(BOND)=1138.816 E(ANGL)=376.512 | | E(DIHE)=3845.985 E(IMPR)=108.665 E(VDW )=3410.994 E(ELEC)=-44078.251 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=41.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-35148.507 grad(E)=0.558 E(BOND)=1138.884 E(ANGL)=376.539 | | E(DIHE)=3845.975 E(IMPR)=108.713 E(VDW )=3411.083 E(ELEC)=-44078.474 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=41.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-35149.318 grad(E)=0.648 E(BOND)=1139.181 E(ANGL)=376.504 | | E(DIHE)=3845.959 E(IMPR)=108.913 E(VDW )=3412.187 E(ELEC)=-44080.759 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=41.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-35149.351 grad(E)=0.534 E(BOND)=1139.101 E(ANGL)=376.489 | | E(DIHE)=3845.961 E(IMPR)=108.772 E(VDW )=3412.002 E(ELEC)=-44080.384 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=41.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-35150.362 grad(E)=0.359 E(BOND)=1138.687 E(ANGL)=376.062 | | E(DIHE)=3845.988 E(IMPR)=108.627 E(VDW )=3412.727 E(ELEC)=-44081.116 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=41.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-35150.459 grad(E)=0.456 E(BOND)=1138.609 E(ANGL)=375.942 | | E(DIHE)=3846.003 E(IMPR)=108.722 E(VDW )=3413.039 E(ELEC)=-44081.420 | | E(HARM)=0.000 E(CDIH)=6.773 E(NCS )=0.000 E(NOE )=41.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-35151.422 grad(E)=0.447 E(BOND)=1138.112 E(ANGL)=375.644 | | E(DIHE)=3846.048 E(IMPR)=108.588 E(VDW )=3413.748 E(ELEC)=-44082.212 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=41.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-35151.461 grad(E)=0.545 E(BOND)=1138.052 E(ANGL)=375.609 | | E(DIHE)=3846.061 E(IMPR)=108.641 E(VDW )=3413.928 E(ELEC)=-44082.406 | | E(HARM)=0.000 E(CDIH)=6.809 E(NCS )=0.000 E(NOE )=41.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-35151.810 grad(E)=0.882 E(BOND)=1138.072 E(ANGL)=375.736 | | E(DIHE)=3846.228 E(IMPR)=108.877 E(VDW )=3414.784 E(ELEC)=-44084.180 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=41.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-35152.068 grad(E)=0.491 E(BOND)=1138.009 E(ANGL)=375.649 | | E(DIHE)=3846.161 E(IMPR)=108.491 E(VDW )=3414.442 E(ELEC)=-44083.483 | | E(HARM)=0.000 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=41.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-35152.825 grad(E)=0.342 E(BOND)=1137.962 E(ANGL)=375.690 | | E(DIHE)=3846.241 E(IMPR)=108.376 E(VDW )=3414.771 E(ELEC)=-44084.517 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=41.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-35153.117 grad(E)=0.470 E(BOND)=1138.093 E(ANGL)=375.848 | | E(DIHE)=3846.336 E(IMPR)=108.468 E(VDW )=3415.151 E(ELEC)=-44085.668 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=41.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-35153.872 grad(E)=0.619 E(BOND)=1137.446 E(ANGL)=375.619 | | E(DIHE)=3846.342 E(IMPR)=108.562 E(VDW )=3415.697 E(ELEC)=-44086.188 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=41.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-35153.908 grad(E)=0.504 E(BOND)=1137.523 E(ANGL)=375.638 | | E(DIHE)=3846.340 E(IMPR)=108.442 E(VDW )=3415.598 E(ELEC)=-44086.098 | | E(HARM)=0.000 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=41.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-35154.702 grad(E)=0.448 E(BOND)=1136.731 E(ANGL)=375.285 | | E(DIHE)=3846.485 E(IMPR)=108.338 E(VDW )=3415.991 E(ELEC)=-44086.189 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=41.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-35154.702 grad(E)=0.451 E(BOND)=1136.728 E(ANGL)=375.284 | | E(DIHE)=3846.486 E(IMPR)=108.339 E(VDW )=3415.993 E(ELEC)=-44086.189 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=41.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-35155.468 grad(E)=0.413 E(BOND)=1136.451 E(ANGL)=375.091 | | E(DIHE)=3846.518 E(IMPR)=108.313 E(VDW )=3416.237 E(ELEC)=-44086.739 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=41.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-35155.502 grad(E)=0.505 E(BOND)=1136.419 E(ANGL)=375.066 | | E(DIHE)=3846.528 E(IMPR)=108.398 E(VDW )=3416.302 E(ELEC)=-44086.878 | | E(HARM)=0.000 E(CDIH)=6.856 E(NCS )=0.000 E(NOE )=41.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-35156.192 grad(E)=0.555 E(BOND)=1136.977 E(ANGL)=375.205 | | E(DIHE)=3846.550 E(IMPR)=108.434 E(VDW )=3416.584 E(ELEC)=-44088.635 | | E(HARM)=0.000 E(CDIH)=6.868 E(NCS )=0.000 E(NOE )=41.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-35156.205 grad(E)=0.486 E(BOND)=1136.891 E(ANGL)=375.177 | | E(DIHE)=3846.547 E(IMPR)=108.369 E(VDW )=3416.548 E(ELEC)=-44088.426 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=41.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35157.015 grad(E)=0.360 E(BOND)=1137.638 E(ANGL)=375.325 | | E(DIHE)=3846.543 E(IMPR)=108.438 E(VDW )=3416.771 E(ELEC)=-44090.448 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=41.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-35157.065 grad(E)=0.447 E(BOND)=1137.927 E(ANGL)=375.406 | | E(DIHE)=3846.544 E(IMPR)=108.568 E(VDW )=3416.845 E(ELEC)=-44091.082 | | E(HARM)=0.000 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=41.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-35157.774 grad(E)=0.558 E(BOND)=1138.305 E(ANGL)=375.367 | | E(DIHE)=3846.516 E(IMPR)=108.727 E(VDW )=3417.083 E(ELEC)=-44092.484 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=41.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-35157.774 grad(E)=0.545 E(BOND)=1138.292 E(ANGL)=375.365 | | E(DIHE)=3846.516 E(IMPR)=108.712 E(VDW )=3417.077 E(ELEC)=-44092.451 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=41.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-35158.461 grad(E)=0.447 E(BOND)=1138.450 E(ANGL)=375.202 | | E(DIHE)=3846.566 E(IMPR)=108.509 E(VDW )=3417.328 E(ELEC)=-44093.190 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=41.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-35158.462 grad(E)=0.433 E(BOND)=1138.441 E(ANGL)=375.204 | | E(DIHE)=3846.564 E(IMPR)=108.502 E(VDW )=3417.320 E(ELEC)=-44093.167 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=41.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-35159.136 grad(E)=0.305 E(BOND)=1138.382 E(ANGL)=374.961 | | E(DIHE)=3846.610 E(IMPR)=108.395 E(VDW )=3417.421 E(ELEC)=-44093.541 | | E(HARM)=0.000 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=41.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-35159.434 grad(E)=0.420 E(BOND)=1138.494 E(ANGL)=374.778 | | E(DIHE)=3846.673 E(IMPR)=108.458 E(VDW )=3417.558 E(ELEC)=-44094.000 | | E(HARM)=0.000 E(CDIH)=6.774 E(NCS )=0.000 E(NOE )=41.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-35160.265 grad(E)=0.522 E(BOND)=1138.998 E(ANGL)=375.159 | | E(DIHE)=3846.489 E(IMPR)=108.671 E(VDW )=3417.598 E(ELEC)=-44095.831 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=41.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-35160.272 grad(E)=0.477 E(BOND)=1138.934 E(ANGL)=375.115 | | E(DIHE)=3846.504 E(IMPR)=108.614 E(VDW )=3417.594 E(ELEC)=-44095.678 | | E(HARM)=0.000 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=41.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-35160.880 grad(E)=0.594 E(BOND)=1139.158 E(ANGL)=375.658 | | E(DIHE)=3846.523 E(IMPR)=108.541 E(VDW )=3417.602 E(ELEC)=-44097.063 | | E(HARM)=0.000 E(CDIH)=6.803 E(NCS )=0.000 E(NOE )=41.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-35160.929 grad(E)=0.454 E(BOND)=1139.072 E(ANGL)=375.517 | | E(DIHE)=3846.518 E(IMPR)=108.444 E(VDW )=3417.598 E(ELEC)=-44096.766 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=41.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-35161.619 grad(E)=0.384 E(BOND)=1138.635 E(ANGL)=375.570 | | E(DIHE)=3846.508 E(IMPR)=108.405 E(VDW )=3417.523 E(ELEC)=-44096.958 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=41.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-35161.637 grad(E)=0.449 E(BOND)=1138.580 E(ANGL)=375.598 | | E(DIHE)=3846.507 E(IMPR)=108.460 E(VDW )=3417.510 E(ELEC)=-44096.994 | | E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=41.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35162.207 grad(E)=0.554 E(BOND)=1137.596 E(ANGL)=375.322 | | E(DIHE)=3846.362 E(IMPR)=108.678 E(VDW )=3417.352 E(ELEC)=-44096.247 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=41.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-35162.225 grad(E)=0.466 E(BOND)=1137.724 E(ANGL)=375.351 | | E(DIHE)=3846.383 E(IMPR)=108.578 E(VDW )=3417.375 E(ELEC)=-44096.360 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.342 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.312 E(NOE)= 4.864 NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.342 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.312 E(NOE)= 4.864 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 92 ========== set-i-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 set-j-atoms 112 ALA HA R= 4.784 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.104 E(NOE)= 0.541 ========== spectrum 1 restraint 180 ========== set-i-atoms 35 MET HE1 35 MET HE2 35 MET HE3 set-j-atoms 86 ASN HB2 R= 4.786 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.176 E(NOE)= 1.555 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.307 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.157 E(NOE)= 1.238 ========== spectrum 1 restraint 330 ========== set-i-atoms 35 MET HE1 35 MET HE2 35 MET HE3 set-j-atoms 90 VAL HG11 90 VAL HG12 90 VAL HG13 R= 3.790 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 431 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HG R= 4.266 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.176 E(NOE)= 1.546 ========== spectrum 1 restraint 517 ========== set-i-atoms 109 GLU HB2 set-j-atoms 110 LYS HN R= 3.909 NOE= 0.00 (- 0.00/+ 3.80) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.248 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.168 E(NOE)= 1.404 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.534 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.164 E(NOE)= 1.339 ========== spectrum 1 restraint 671 ========== set-i-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 set-j-atoms 84 LEU HN R= 4.786 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 758 ========== set-i-atoms 67 GLU HA set-j-atoms 69 GLY HN R= 4.827 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 800 ========== set-i-atoms 74 LYS HD1 set-j-atoms 75 VAL HN R= 5.279 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 1047 ========== set-i-atoms 133 GLU HB1 set-j-atoms 134 GLU HN R= 4.011 NOE= 0.00 (- 0.00/+ 3.88) Delta= -0.131 E(NOE)= 0.864 ========== spectrum 1 restraint 1146 ========== set-i-atoms 18 HIS HD2 set-j-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 R= 4.803 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.123 E(NOE)= 0.753 ========== spectrum 1 restraint 1165 ========== set-i-atoms 51 GLN HA set-j-atoms 53 PHE HE1 53 PHE HE2 R= 5.130 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 1215 ========== set-i-atoms 17 LEU HB1 17 LEU HB2 set-j-atoms 18 HIS HD2 R= 4.464 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.128 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.138 E(NOE)= 0.951 ========== spectrum 1 restraint 1491 ========== set-i-atoms 51 GLN HB1 51 GLN HB2 set-j-atoms 53 PHE HD1 53 PHE HD2 R= 4.061 NOE= 0.00 (- 0.00/+ 3.94) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 1498 ========== set-i-atoms 51 GLN HG1 51 GLN HG2 set-j-atoms 71 VAL HG11 71 VAL HG12 71 VAL HG13 71 VAL HG21 71 VAL HG22 71 VAL HG23 R= 4.031 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.171 E(NOE)= 1.460 ========== spectrum 1 restraint 1565 ========== set-i-atoms 64 VAL HG11 64 VAL HG12 64 VAL HG13 64 VAL HG21 64 VAL HG22 64 VAL HG23 set-j-atoms 65 PRO HG1 65 PRO HG2 R= 4.112 NOE= 0.00 (- 0.00/+ 3.93) Delta= -0.182 E(NOE)= 1.649 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.342 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.312 E(NOE)= 4.864 ========== spectrum 1 restraint 1734 ========== set-i-atoms 100 VAL HG11 100 VAL HG12 100 VAL HG13 100 VAL HG21 100 VAL HG22 100 VAL HG23 set-j-atoms 117 MET HB1 117 MET HB2 R= 4.294 NOE= 0.00 (- 0.00/+ 4.19) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 1836 ========== set-i-atoms 121 LYS HB1 121 LYS HB2 set-j-atoms 123 ASP HN R= 5.471 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.131 E(NOE)= 0.865 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 22 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 22 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 22.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.205296E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 130 TRP N 130 TRP CA 130 TRP C 131 ASN N Dihedral= 161.140 Energy= 0.008 C= 1.000 Equil= 140.000 Delta= -5.140 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 1 RMS deviation= 0.769 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.769047 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 51 CB | 51 CG ) 1.466 1.520 -0.054 0.722 250.000 ( 52 C | 53 N ) 1.277 1.329 -0.052 0.677 250.000 ( 109 C | 110 N ) 1.279 1.329 -0.050 0.637 250.000 ( 111 CA | 111 C ) 1.470 1.525 -0.055 0.749 250.000 ( 110 C | 111 N ) 1.279 1.329 -0.050 0.627 250.000 ( 111 C | 112 N ) 1.271 1.329 -0.058 0.853 250.000 ( 129 C | 130 N ) 1.275 1.329 -0.054 0.722 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192518E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 HA | 13 CA | 13 C ) 103.878 108.991 -5.113 0.398 50.000 ( 14 N | 14 CA | 14 C ) 106.107 111.140 -5.032 1.929 250.000 ( 15 HN | 15 N | 15 CA ) 113.700 119.237 -5.537 0.467 50.000 ( 15 CB | 15 CG | 15 HG ) 102.373 109.249 -6.875 0.720 50.000 ( 14 C | 15 N | 15 HN ) 125.301 119.249 6.052 0.558 50.000 ( 17 CA | 17 CB | 17 HB1 ) 102.968 109.283 -6.316 0.608 50.000 ( 26 CA | 26 CB | 26 HB2 ) 103.963 109.283 -5.321 0.431 50.000 ( 51 HB2 | 51 CB | 51 CG ) 103.630 108.724 -5.094 0.395 50.000 ( 51 CB | 51 CG | 51 HG1 ) 99.848 108.724 -8.875 1.200 50.000 ( 51 HG2 | 51 CG | 51 CD ) 115.315 108.588 6.727 0.689 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 114.262 120.002 -5.739 0.502 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.492 120.002 -5.510 0.462 50.000 ( 55 N | 55 CA | 55 C ) 105.506 111.140 -5.634 2.417 250.000 ( 58 HH11| 58 NH1 | 58 HH12) 114.500 120.002 -5.501 0.461 50.000 ( 68 CD | 68 CE | 68 HE1 ) 100.445 108.724 -8.279 1.044 50.000 ( 76 N | 76 CA | 76 C ) 105.543 111.140 -5.597 2.385 250.000 ( 121 N | 121 CA | 121 HA ) 102.661 108.051 -5.389 0.442 50.000 ( 121 N | 121 CA | 121 C ) 116.263 111.140 5.123 1.999 250.000 ( 121 HA | 121 CA | 121 C ) 103.258 108.991 -5.733 0.501 50.000 ( 121 CA | 121 CB | 121 HB2 ) 103.773 109.283 -5.511 0.463 50.000 ( 131 N | 131 CA | 131 C ) 116.252 111.140 5.112 1.990 250.000 ( 133 CA | 133 CB | 133 HB1 ) 103.956 109.283 -5.327 0.432 50.000 ( 152 N | 152 CA | 152 HA ) 102.925 108.051 -5.126 0.400 50.000 ( 156 N | 156 CA | 156 CB ) 115.573 110.476 5.097 1.978 250.000 ( 156 HA | 156 CA | 156 C ) 101.971 108.991 -7.020 0.751 50.000 ( 173 N | 173 CA | 173 C ) 105.583 111.140 -5.556 2.351 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.048 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04800 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 8 CA | 8 C | 9 N | 9 CA ) 172.997 180.000 7.003 1.494 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -174.233 180.000 -5.767 1.013 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 173.882 180.000 6.118 1.140 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -174.670 180.000 -5.330 0.865 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) -174.065 180.000 -5.935 1.073 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.579 180.000 -5.421 0.895 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -167.932 180.000 -12.068 4.436 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.254 180.000 -5.746 1.006 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 173.586 180.000 6.414 1.253 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 172.514 180.000 7.486 1.707 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -172.420 180.000 -7.580 1.750 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -171.328 180.000 -8.672 2.291 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.759 180.000 7.241 1.597 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -172.962 180.000 -7.038 1.509 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 173.919 180.000 6.081 1.126 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.951 180.000 6.049 1.114 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 174.554 180.000 5.446 0.903 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.491 180.000 5.509 0.924 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.293 180.000 5.707 0.992 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 174.849 180.000 5.151 0.808 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -170.505 180.000 -9.495 2.746 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -173.020 180.000 -6.980 1.484 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -169.572 180.000 -10.428 3.313 100.000 0 ( 107 CA | 107 C | 108 N | 108 CA ) 174.607 180.000 5.393 0.886 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) 174.421 180.000 5.579 0.948 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -172.272 180.000 -7.728 1.819 100.000 0 ( 131 CA | 131 C | 132 N | 132 CA ) 168.953 180.000 11.047 3.717 100.000 0 ( 133 CA | 133 C | 134 N | 134 CA ) 172.283 180.000 7.717 1.814 100.000 0 ( 154 CA | 154 C | 155 N | 155 CA ) -174.725 180.000 -5.275 0.847 100.000 0 ( 155 CA | 155 C | 156 N | 156 CA ) -171.729 180.000 -8.271 2.084 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) 173.783 180.000 6.217 1.177 100.000 0 ( 164 CA | 164 C | 165 N | 165 CA ) 173.209 180.000 6.791 1.405 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 32 RMS deviation= 1.390 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.38975 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 32.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6540 atoms have been selected out of 9334 SELRPN: 6540 atoms have been selected out of 9334 SELRPN: 6540 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 2794 atoms have been selected out of 9334 SELRPN: 2794 atoms have been selected out of 9334 SELRPN: 2794 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2794 atoms have been selected out of 9334 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19620 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-35444.539 grad(E)=2.542 E(BOND)=1137.724 E(ANGL)=197.229 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3417.375 E(ELEC)=-44096.360 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2127 ----------------------- | Etotal =-25497.579 grad(E)=52.312 E(BOND)=5421.556 E(ANGL)=5409.529 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3699.676 E(ELEC)=-43927.834 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0011 ----------------------- | Etotal =-35444.787 grad(E)=2.549 E(BOND)=1137.251 E(ANGL)=197.073 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3417.190 E(ELEC)=-44095.796 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-35445.183 grad(E)=2.545 E(BOND)=1137.367 E(ANGL)=197.115 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3416.905 E(ELEC)=-44096.064 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-35445.394 grad(E)=2.553 E(BOND)=1137.724 E(ANGL)=197.313 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3416.522 E(ELEC)=-44096.448 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-35446.372 grad(E)=2.545 E(BOND)=1137.638 E(ANGL)=197.346 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3415.764 E(ELEC)=-44096.615 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-35446.954 grad(E)=2.549 E(BOND)=1138.121 E(ANGL)=197.499 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3414.777 E(ELEC)=-44096.844 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-35447.467 grad(E)=2.572 E(BOND)=1135.555 E(ANGL)=195.728 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3413.667 E(ELEC)=-44091.910 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-35447.696 grad(E)=2.551 E(BOND)=1136.233 E(ANGL)=196.224 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3414.026 E(ELEC)=-44093.673 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-35447.237 grad(E)=2.594 E(BOND)=1141.514 E(ANGL)=199.895 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3413.556 E(ELEC)=-44101.697 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-35447.979 grad(E)=2.542 E(BOND)=1138.095 E(ANGL)=197.338 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3413.831 E(ELEC)=-44096.737 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-35448.128 grad(E)=2.542 E(BOND)=1138.116 E(ANGL)=197.398 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3413.676 E(ELEC)=-44096.812 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0029 ----------------------- | Etotal =-35449.180 grad(E)=2.544 E(BOND)=1138.484 E(ANGL)=197.980 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3412.338 E(ELEC)=-44097.476 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0043 ----------------------- | Etotal =-35449.773 grad(E)=2.563 E(BOND)=1139.643 E(ANGL)=198.973 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3410.524 E(ELEC)=-44098.407 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-35449.444 grad(E)=2.641 E(BOND)=1130.513 E(ANGL)=193.046 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3407.715 E(ELEC)=-44080.211 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-35450.594 grad(E)=2.553 E(BOND)=1135.122 E(ANGL)=195.749 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3409.148 E(ELEC)=-44090.108 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-35451.003 grad(E)=2.543 E(BOND)=1137.889 E(ANGL)=197.490 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3408.428 E(ELEC)=-44094.304 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-35451.015 grad(E)=2.542 E(BOND)=1137.443 E(ANGL)=197.215 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3408.529 E(ELEC)=-44093.696 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-35451.178 grad(E)=2.541 E(BOND)=1137.866 E(ANGL)=197.408 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3408.287 E(ELEC)=-44094.234 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0036 ----------------------- | Etotal =-35452.064 grad(E)=2.553 E(BOND)=1142.033 E(ANGL)=199.300 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3406.174 E(ELEC)=-44099.065 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0013 ----------------------- | Etotal =-35452.128 grad(E)=2.563 E(BOND)=1143.639 E(ANGL)=200.025 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3405.464 E(ELEC)=-44100.749 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-35452.676 grad(E)=2.580 E(BOND)=1136.292 E(ANGL)=193.453 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3402.169 E(ELEC)=-44084.084 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-35452.866 grad(E)=2.554 E(BOND)=1138.662 E(ANGL)=195.421 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3403.249 E(ELEC)=-44089.693 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-35453.632 grad(E)=2.546 E(BOND)=1138.155 E(ANGL)=195.955 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3401.981 E(ELEC)=-44089.217 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-35454.135 grad(E)=2.547 E(BOND)=1137.862 E(ANGL)=196.997 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3399.915 E(ELEC)=-44088.403 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0012 ----------------------- | Etotal =-35454.113 grad(E)=2.567 E(BOND)=1137.791 E(ANGL)=198.415 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3398.039 E(ELEC)=-44087.853 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-35454.465 grad(E)=2.544 E(BOND)=1137.604 E(ANGL)=197.590 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3398.978 E(ELEC)=-44088.131 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-35454.731 grad(E)=2.545 E(BOND)=1135.647 E(ANGL)=196.397 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3398.335 E(ELEC)=-44084.604 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-35454.765 grad(E)=2.550 E(BOND)=1134.703 E(ANGL)=195.846 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3398.014 E(ELEC)=-44082.821 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-35455.270 grad(E)=2.547 E(BOND)=1135.432 E(ANGL)=196.638 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3397.228 E(ELEC)=-44084.063 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0008 ----------------------- | Etotal =-35455.723 grad(E)=2.563 E(BOND)=1137.354 E(ANGL)=198.614 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3395.578 E(ELEC)=-44086.764 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-35457.057 grad(E)=2.544 E(BOND)=1135.915 E(ANGL)=197.882 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3393.418 E(ELEC)=-44083.766 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-35457.289 grad(E)=2.542 E(BOND)=1135.395 E(ANGL)=197.503 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3392.171 E(ELEC)=-44081.852 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-35457.472 grad(E)=2.551 E(BOND)=1135.390 E(ANGL)=196.019 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3391.868 E(ELEC)=-44080.243 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-35457.479 grad(E)=2.547 E(BOND)=1135.381 E(ANGL)=196.233 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3391.916 E(ELEC)=-44080.504 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-35457.815 grad(E)=2.545 E(BOND)=1137.323 E(ANGL)=196.292 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3391.679 E(ELEC)=-44082.602 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-35458.292 grad(E)=2.550 E(BOND)=1144.168 E(ANGL)=196.634 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3390.951 E(ELEC)=-44089.540 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-35459.375 grad(E)=2.548 E(BOND)=1144.291 E(ANGL)=196.801 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3389.547 E(ELEC)=-44089.508 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-35459.498 grad(E)=2.555 E(BOND)=1144.622 E(ANGL)=196.932 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3388.941 E(ELEC)=-44089.487 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0011 ----------------------- | Etotal =-35459.245 grad(E)=2.622 E(BOND)=1134.895 E(ANGL)=196.196 | | E(DIHE)=3846.383 E(IMPR)=4.386 E(VDW )=3386.435 E(ELEC)=-44076.265 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (refx=x) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9334 SELRPN: 0 atoms have been selected out of 9334 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28002 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 1242343 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-38536.604 grad(E)=2.268 E(BOND)=1144.622 E(ANGL)=196.932 | | E(DIHE)=769.277 E(IMPR)=4.386 E(VDW )=3388.941 E(ELEC)=-44089.487 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=41.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-38546.087 grad(E)=2.048 E(BOND)=1140.335 E(ANGL)=197.447 | | E(DIHE)=769.402 E(IMPR)=4.501 E(VDW )=3387.053 E(ELEC)=-44092.747 | | E(HARM)=0.007 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=41.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-38584.953 grad(E)=2.361 E(BOND)=1129.765 E(ANGL)=213.995 | | E(DIHE)=770.620 E(IMPR)=5.836 E(VDW )=3371.566 E(ELEC)=-44121.003 | | E(HARM)=0.614 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=40.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-38629.205 grad(E)=1.971 E(BOND)=1110.836 E(ANGL)=247.202 | | E(DIHE)=770.674 E(IMPR)=9.376 E(VDW )=3357.825 E(ELEC)=-44168.837 | | E(HARM)=2.733 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=37.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-38629.514 grad(E)=1.809 E(BOND)=1109.830 E(ANGL)=243.783 | | E(DIHE)=770.659 E(IMPR)=9.040 E(VDW )=3358.779 E(ELEC)=-44165.168 | | E(HARM)=2.505 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=37.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-38666.194 grad(E)=1.476 E(BOND)=1102.321 E(ANGL)=251.144 | | E(DIHE)=771.198 E(IMPR)=12.810 E(VDW )=3341.414 E(ELEC)=-44187.686 | | E(HARM)=4.540 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=34.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-38673.159 grad(E)=2.138 E(BOND)=1106.743 E(ANGL)=260.957 | | E(DIHE)=771.664 E(IMPR)=15.941 E(VDW )=3330.852 E(ELEC)=-44202.631 | | E(HARM)=6.457 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=33.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-38696.668 grad(E)=2.351 E(BOND)=1115.235 E(ANGL)=285.357 | | E(DIHE)=772.623 E(IMPR)=27.043 E(VDW )=3303.674 E(ELEC)=-44252.673 | | E(HARM)=13.592 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=29.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-38703.317 grad(E)=1.505 E(BOND)=1104.441 E(ANGL)=274.839 | | E(DIHE)=772.269 E(IMPR)=23.116 E(VDW )=3311.656 E(ELEC)=-44236.876 | | E(HARM)=10.951 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=30.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-38722.973 grad(E)=1.176 E(BOND)=1105.802 E(ANGL)=273.460 | | E(DIHE)=772.317 E(IMPR)=26.373 E(VDW )=3304.971 E(ELEC)=-44251.901 | | E(HARM)=13.145 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=29.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-38725.666 grad(E)=1.564 E(BOND)=1110.789 E(ANGL)=274.359 | | E(DIHE)=772.370 E(IMPR)=28.224 E(VDW )=3301.709 E(ELEC)=-44259.741 | | E(HARM)=14.467 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=28.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-38743.967 grad(E)=1.471 E(BOND)=1115.747 E(ANGL)=272.982 | | E(DIHE)=773.119 E(IMPR)=34.114 E(VDW )=3295.940 E(ELEC)=-44284.767 | | E(HARM)=18.777 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=26.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-38744.616 grad(E)=1.210 E(BOND)=1112.656 E(ANGL)=272.385 | | E(DIHE)=772.990 E(IMPR)=33.132 E(VDW )=3296.746 E(ELEC)=-44280.840 | | E(HARM)=18.021 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=27.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-38759.804 grad(E)=1.002 E(BOND)=1110.138 E(ANGL)=274.314 | | E(DIHE)=773.113 E(IMPR)=36.288 E(VDW )=3296.990 E(ELEC)=-44300.762 | | E(HARM)=20.750 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=26.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-38761.995 grad(E)=1.398 E(BOND)=1112.370 E(ANGL)=276.803 | | E(DIHE)=773.206 E(IMPR)=38.147 E(VDW )=3297.348 E(ELEC)=-44311.791 | | E(HARM)=22.443 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=25.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-38777.171 grad(E)=1.267 E(BOND)=1104.053 E(ANGL)=279.863 | | E(DIHE)=773.600 E(IMPR)=43.072 E(VDW )=3301.535 E(ELEC)=-44335.758 | | E(HARM)=27.946 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=24.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-38777.421 grad(E)=1.115 E(BOND)=1103.774 E(ANGL)=279.083 | | E(DIHE)=773.550 E(IMPR)=42.484 E(VDW )=3300.986 E(ELEC)=-44333.045 | | E(HARM)=27.263 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=24.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-38789.270 grad(E)=0.959 E(BOND)=1099.170 E(ANGL)=280.496 | | E(DIHE)=773.978 E(IMPR)=44.977 E(VDW )=3302.472 E(ELEC)=-44348.165 | | E(HARM)=30.758 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=24.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-38789.811 grad(E)=1.176 E(BOND)=1099.567 E(ANGL)=281.436 | | E(DIHE)=774.100 E(IMPR)=45.674 E(VDW )=3302.946 E(ELEC)=-44352.182 | | E(HARM)=31.762 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=24.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-38800.272 grad(E)=1.134 E(BOND)=1099.879 E(ANGL)=285.959 | | E(DIHE)=774.725 E(IMPR)=48.712 E(VDW )=3301.414 E(ELEC)=-44374.353 | | E(HARM)=37.003 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=23.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-38800.507 grad(E)=0.983 E(BOND)=1098.812 E(ANGL)=285.028 | | E(DIHE)=774.640 E(IMPR)=48.300 E(VDW )=3301.571 E(ELEC)=-44371.477 | | E(HARM)=36.278 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=23.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-38810.649 grad(E)=0.785 E(BOND)=1097.158 E(ANGL)=287.426 | | E(DIHE)=775.169 E(IMPR)=49.787 E(VDW )=3296.974 E(ELEC)=-44382.810 | | E(HARM)=39.661 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=23.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-38812.046 grad(E)=1.071 E(BOND)=1098.547 E(ANGL)=289.669 | | E(DIHE)=775.463 E(IMPR)=50.630 E(VDW )=3294.652 E(ELEC)=-44388.865 | | E(HARM)=41.609 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=23.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-38822.089 grad(E)=1.188 E(BOND)=1101.431 E(ANGL)=297.543 | | E(DIHE)=776.348 E(IMPR)=52.567 E(VDW )=3285.616 E(ELEC)=-44409.810 | | E(HARM)=47.224 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=23.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-38822.257 grad(E)=1.048 E(BOND)=1100.249 E(ANGL)=296.379 | | E(DIHE)=776.244 E(IMPR)=52.333 E(VDW )=3286.602 E(ELEC)=-44407.430 | | E(HARM)=46.544 E(CDIH)=3.649 E(NCS )=0.000 E(NOE )=23.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38832.081 grad(E)=0.884 E(BOND)=1100.185 E(ANGL)=301.588 | | E(DIHE)=777.217 E(IMPR)=53.448 E(VDW )=3278.716 E(ELEC)=-44420.246 | | E(HARM)=51.500 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=22.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-38832.093 grad(E)=0.913 E(BOND)=1100.376 E(ANGL)=301.861 | | E(DIHE)=777.254 E(IMPR)=53.493 E(VDW )=3278.440 E(ELEC)=-44420.715 | | E(HARM)=51.694 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=22.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-38839.137 grad(E)=0.898 E(BOND)=1098.271 E(ANGL)=308.868 | | E(DIHE)=777.983 E(IMPR)=54.537 E(VDW )=3273.905 E(ELEC)=-44433.108 | | E(HARM)=55.968 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=22.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-38839.159 grad(E)=0.852 E(BOND)=1098.124 E(ANGL)=308.425 | | E(DIHE)=777.944 E(IMPR)=54.479 E(VDW )=3274.130 E(ELEC)=-44432.465 | | E(HARM)=55.736 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=22.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-38845.282 grad(E)=0.779 E(BOND)=1095.527 E(ANGL)=314.028 | | E(DIHE)=778.555 E(IMPR)=55.410 E(VDW )=3271.578 E(ELEC)=-44443.770 | | E(HARM)=59.360 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=22.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-38845.282 grad(E)=0.780 E(BOND)=1095.529 E(ANGL)=314.039 | | E(DIHE)=778.556 E(IMPR)=55.411 E(VDW )=3271.574 E(ELEC)=-44443.788 | | E(HARM)=59.366 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=22.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-38851.265 grad(E)=0.688 E(BOND)=1093.306 E(ANGL)=315.434 | | E(DIHE)=779.236 E(IMPR)=56.248 E(VDW )=3270.279 E(ELEC)=-44452.224 | | E(HARM)=62.390 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=21.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-38851.391 grad(E)=0.788 E(BOND)=1093.480 E(ANGL)=315.879 | | E(DIHE)=779.353 E(IMPR)=56.398 E(VDW )=3270.086 E(ELEC)=-44453.637 | | E(HARM)=62.922 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=21.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-38856.798 grad(E)=0.879 E(BOND)=1094.771 E(ANGL)=317.879 | | E(DIHE)=780.018 E(IMPR)=57.772 E(VDW )=3270.141 E(ELEC)=-44468.350 | | E(HARM)=66.728 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=21.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-38856.858 grad(E)=0.797 E(BOND)=1094.300 E(ANGL)=317.564 | | E(DIHE)=779.953 E(IMPR)=57.633 E(VDW )=3270.121 E(ELEC)=-44466.948 | | E(HARM)=66.348 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=21.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-38862.184 grad(E)=0.738 E(BOND)=1094.288 E(ANGL)=319.056 | | E(DIHE)=780.679 E(IMPR)=59.102 E(VDW )=3270.457 E(ELEC)=-44479.115 | | E(HARM)=70.083 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=21.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-38862.185 grad(E)=0.747 E(BOND)=1094.338 E(ANGL)=319.100 | | E(DIHE)=780.691 E(IMPR)=59.128 E(VDW )=3270.465 E(ELEC)=-44479.314 | | E(HARM)=70.147 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=21.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-38866.196 grad(E)=0.817 E(BOND)=1095.064 E(ANGL)=320.741 | | E(DIHE)=781.349 E(IMPR)=60.790 E(VDW )=3270.319 E(ELEC)=-44491.247 | | E(HARM)=73.633 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=20.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-38866.282 grad(E)=0.720 E(BOND)=1094.574 E(ANGL)=320.423 | | E(DIHE)=781.264 E(IMPR)=60.574 E(VDW )=3270.323 E(ELEC)=-44489.738 | | E(HARM)=73.176 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=20.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-38870.326 grad(E)=0.632 E(BOND)=1094.000 E(ANGL)=322.278 | | E(DIHE)=781.737 E(IMPR)=62.061 E(VDW )=3269.389 E(ELEC)=-44498.956 | | E(HARM)=76.034 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=20.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28002 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-38946.359 grad(E)=0.630 E(BOND)=1094.000 E(ANGL)=322.278 | | E(DIHE)=781.737 E(IMPR)=62.061 E(VDW )=3269.389 E(ELEC)=-44498.956 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=20.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-38946.022 grad(E)=1.295 E(BOND)=1097.582 E(ANGL)=317.758 | | E(DIHE)=781.661 E(IMPR)=62.261 E(VDW )=3267.718 E(ELEC)=-44497.170 | | E(HARM)=0.066 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=21.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-38948.791 grad(E)=0.533 E(BOND)=1093.858 E(ANGL)=319.717 | | E(DIHE)=781.696 E(IMPR)=62.150 E(VDW )=3268.562 E(ELEC)=-44498.090 | | E(HARM)=0.016 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=20.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-38951.246 grad(E)=0.387 E(BOND)=1094.544 E(ANGL)=318.073 | | E(DIHE)=781.677 E(IMPR)=62.457 E(VDW )=3267.342 E(ELEC)=-44498.731 | | E(HARM)=0.056 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=21.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-38951.737 grad(E)=0.538 E(BOND)=1095.729 E(ANGL)=317.251 | | E(DIHE)=781.668 E(IMPR)=62.679 E(VDW )=3266.516 E(ELEC)=-44499.175 | | E(HARM)=0.105 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=21.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-38954.967 grad(E)=0.594 E(BOND)=1095.708 E(ANGL)=316.799 | | E(DIHE)=781.837 E(IMPR)=63.650 E(VDW )=3265.300 E(ELEC)=-44502.501 | | E(HARM)=0.302 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=21.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-38954.996 grad(E)=0.653 E(BOND)=1095.883 E(ANGL)=316.821 | | E(DIHE)=781.855 E(IMPR)=63.755 E(VDW )=3265.180 E(ELEC)=-44502.848 | | E(HARM)=0.331 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=21.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-38959.105 grad(E)=0.521 E(BOND)=1094.711 E(ANGL)=319.893 | | E(DIHE)=782.052 E(IMPR)=65.036 E(VDW )=3264.279 E(ELEC)=-44509.834 | | E(HARM)=0.724 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=21.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-38959.447 grad(E)=0.657 E(BOND)=1094.877 E(ANGL)=321.347 | | E(DIHE)=782.131 E(IMPR)=65.540 E(VDW )=3263.987 E(ELEC)=-44512.448 | | E(HARM)=0.924 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=21.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-38963.577 grad(E)=0.681 E(BOND)=1095.236 E(ANGL)=327.209 | | E(DIHE)=782.542 E(IMPR)=68.014 E(VDW )=3263.276 E(ELEC)=-44526.086 | | E(HARM)=1.890 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=22.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-38963.602 grad(E)=0.631 E(BOND)=1095.011 E(ANGL)=326.731 | | E(DIHE)=782.511 E(IMPR)=67.831 E(VDW )=3263.317 E(ELEC)=-44525.107 | | E(HARM)=1.807 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=21.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-38967.838 grad(E)=0.561 E(BOND)=1094.619 E(ANGL)=329.673 | | E(DIHE)=783.062 E(IMPR)=70.086 E(VDW )=3263.074 E(ELEC)=-44535.824 | | E(HARM)=2.922 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=22.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-38967.911 grad(E)=0.637 E(BOND)=1094.909 E(ANGL)=330.229 | | E(DIHE)=783.147 E(IMPR)=70.435 E(VDW )=3263.056 E(ELEC)=-44537.445 | | E(HARM)=3.120 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=22.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-38972.159 grad(E)=0.688 E(BOND)=1095.475 E(ANGL)=332.893 | | E(DIHE)=783.650 E(IMPR)=72.882 E(VDW )=3262.461 E(ELEC)=-44548.780 | | E(HARM)=4.855 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=22.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-38972.160 grad(E)=0.673 E(BOND)=1095.406 E(ANGL)=332.819 | | E(DIHE)=783.640 E(IMPR)=72.830 E(VDW )=3262.471 E(ELEC)=-44548.545 | | E(HARM)=4.814 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=22.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-38976.440 grad(E)=0.680 E(BOND)=1095.220 E(ANGL)=335.003 | | E(DIHE)=784.300 E(IMPR)=75.083 E(VDW )=3261.314 E(ELEC)=-44558.773 | | E(HARM)=6.863 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=21.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-38976.440 grad(E)=0.685 E(BOND)=1095.234 E(ANGL)=335.022 | | E(DIHE)=784.304 E(IMPR)=75.098 E(VDW )=3261.308 E(ELEC)=-44558.836 | | E(HARM)=6.877 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=21.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-38981.061 grad(E)=0.674 E(BOND)=1095.471 E(ANGL)=337.470 | | E(DIHE)=784.969 E(IMPR)=76.876 E(VDW )=3259.982 E(ELEC)=-44568.995 | | E(HARM)=9.252 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=21.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-38981.115 grad(E)=0.741 E(BOND)=1095.749 E(ANGL)=337.871 | | E(DIHE)=785.049 E(IMPR)=77.095 E(VDW )=3259.840 E(ELEC)=-44570.203 | | E(HARM)=9.564 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=21.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-38986.286 grad(E)=0.606 E(BOND)=1094.127 E(ANGL)=341.026 | | E(DIHE)=785.757 E(IMPR)=78.706 E(VDW )=3258.321 E(ELEC)=-44580.751 | | E(HARM)=12.629 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=21.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-38986.323 grad(E)=0.658 E(BOND)=1094.253 E(ANGL)=341.404 | | E(DIHE)=785.824 E(IMPR)=78.862 E(VDW )=3258.194 E(ELEC)=-44581.726 | | E(HARM)=12.939 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=21.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-38990.168 grad(E)=0.602 E(BOND)=1093.614 E(ANGL)=344.004 | | E(DIHE)=786.445 E(IMPR)=79.785 E(VDW )=3256.265 E(ELEC)=-44589.919 | | E(HARM)=15.896 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=21.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-38990.181 grad(E)=0.568 E(BOND)=1093.502 E(ANGL)=343.813 | | E(DIHE)=786.410 E(IMPR)=79.731 E(VDW )=3256.366 E(ELEC)=-44589.463 | | E(HARM)=15.721 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=21.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-38993.177 grad(E)=0.582 E(BOND)=1094.625 E(ANGL)=344.836 | | E(DIHE)=786.724 E(IMPR)=79.935 E(VDW )=3254.875 E(ELEC)=-44595.808 | | E(HARM)=17.810 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=21.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-38993.182 grad(E)=0.606 E(BOND)=1094.742 E(ANGL)=344.903 | | E(DIHE)=786.737 E(IMPR)=79.945 E(VDW )=3254.817 E(ELEC)=-44596.067 | | E(HARM)=17.899 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=21.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-38996.801 grad(E)=0.469 E(BOND)=1095.001 E(ANGL)=344.517 | | E(DIHE)=787.174 E(IMPR)=79.745 E(VDW )=3253.364 E(ELEC)=-44600.463 | | E(HARM)=20.129 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=21.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-38996.968 grad(E)=0.569 E(BOND)=1095.481 E(ANGL)=344.647 | | E(DIHE)=787.293 E(IMPR)=79.704 E(VDW )=3253.005 E(ELEC)=-44601.633 | | E(HARM)=20.761 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=21.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-38999.083 grad(E)=0.621 E(BOND)=1095.549 E(ANGL)=345.525 | | E(DIHE)=787.737 E(IMPR)=79.153 E(VDW )=3251.778 E(ELEC)=-44605.816 | | E(HARM)=23.324 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=21.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-38999.391 grad(E)=0.440 E(BOND)=1095.015 E(ANGL)=345.093 | | E(DIHE)=787.617 E(IMPR)=79.288 E(VDW )=3252.082 E(ELEC)=-44604.706 | | E(HARM)=22.616 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=21.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-39001.157 grad(E)=0.369 E(BOND)=1094.387 E(ANGL)=345.427 | | E(DIHE)=787.781 E(IMPR)=79.035 E(VDW )=3251.647 E(ELEC)=-44606.829 | | E(HARM)=23.621 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=21.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-39001.233 grad(E)=0.449 E(BOND)=1094.439 E(ANGL)=345.587 | | E(DIHE)=787.824 E(IMPR)=78.975 E(VDW )=3251.544 E(ELEC)=-44607.373 | | E(HARM)=23.888 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=21.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-39003.046 grad(E)=0.422 E(BOND)=1093.690 E(ANGL)=345.489 | | E(DIHE)=788.174 E(IMPR)=78.719 E(VDW )=3251.135 E(ELEC)=-44609.128 | | E(HARM)=25.054 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=21.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-39003.046 grad(E)=0.415 E(BOND)=1093.682 E(ANGL)=345.484 | | E(DIHE)=788.167 E(IMPR)=78.723 E(VDW )=3251.141 E(ELEC)=-44609.096 | | E(HARM)=25.032 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=21.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-39004.540 grad(E)=0.411 E(BOND)=1093.043 E(ANGL)=345.687 | | E(DIHE)=788.349 E(IMPR)=78.720 E(VDW )=3250.954 E(ELEC)=-44611.100 | | E(HARM)=25.862 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=21.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-39004.541 grad(E)=0.398 E(BOND)=1093.032 E(ANGL)=345.672 | | E(DIHE)=788.343 E(IMPR)=78.719 E(VDW )=3250.959 E(ELEC)=-44611.040 | | E(HARM)=25.836 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=21.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-39006.105 grad(E)=0.346 E(BOND)=1092.859 E(ANGL)=345.334 | | E(DIHE)=788.591 E(IMPR)=78.997 E(VDW )=3250.747 E(ELEC)=-44612.850 | | E(HARM)=26.475 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=21.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-39006.133 grad(E)=0.394 E(BOND)=1092.949 E(ANGL)=345.335 | | E(DIHE)=788.630 E(IMPR)=79.043 E(VDW )=3250.721 E(ELEC)=-44613.126 | | E(HARM)=26.578 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=21.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-39007.450 grad(E)=0.419 E(BOND)=1094.242 E(ANGL)=344.685 | | E(DIHE)=789.081 E(IMPR)=79.667 E(VDW )=3250.297 E(ELEC)=-44616.045 | | E(HARM)=27.202 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=21.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-39007.480 grad(E)=0.362 E(BOND)=1093.959 E(ANGL)=344.722 | | E(DIHE)=789.022 E(IMPR)=79.584 E(VDW )=3250.346 E(ELEC)=-44615.668 | | E(HARM)=27.116 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=21.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-39008.802 grad(E)=0.331 E(BOND)=1094.675 E(ANGL)=345.594 | | E(DIHE)=789.257 E(IMPR)=80.363 E(VDW )=3249.931 E(ELEC)=-44619.550 | | E(HARM)=27.498 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=20.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92549 -4.59266 -8.77233 velocity [A/ps] : 0.00277 0.02202 0.00130 ang. mom. [amu A/ps] : 44875.07416 70106.46257 131453.91113 kin. ener. [Kcal/mol] : 0.27571 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92549 -4.59266 -8.77233 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-36235.673 E(kin)=2800.627 temperature=100.660 | | Etotal =-39036.301 grad(E)=0.377 E(BOND)=1094.675 E(ANGL)=345.594 | | E(DIHE)=789.257 E(IMPR)=80.363 E(VDW )=3249.931 E(ELEC)=-44619.550 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=20.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-32959.065 E(kin)=2271.134 temperature=81.629 | | Etotal =-35230.200 grad(E)=16.589 E(BOND)=2111.974 E(ANGL)=1044.854 | | E(DIHE)=804.441 E(IMPR)=130.327 E(VDW )=3240.976 E(ELEC)=-43282.035 | | E(HARM)=679.514 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=32.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34344.970 E(kin)=2246.455 temperature=80.742 | | Etotal =-36591.425 grad(E)=12.842 E(BOND)=1630.685 E(ANGL)=811.837 | | E(DIHE)=796.265 E(IMPR)=105.687 E(VDW )=3338.936 E(ELEC)=-43881.521 | | E(HARM)=574.135 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=26.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1054.743 E(kin)=287.699 temperature=10.340 | | Etotal =932.227 grad(E)=2.585 E(BOND)=174.226 E(ANGL)=172.577 | | E(DIHE)=4.762 E(IMPR)=13.295 E(VDW )=71.582 E(ELEC)=484.214 | | E(HARM)=237.588 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=2.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1242493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-33468.169 E(kin)=2824.182 temperature=101.507 | | Etotal =-36292.351 grad(E)=15.343 E(BOND)=1600.594 E(ANGL)=992.509 | | E(DIHE)=832.071 E(IMPR)=119.637 E(VDW )=3360.715 E(ELEC)=-43860.755 | | E(HARM)=629.513 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=26.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33092.257 E(kin)=2888.357 temperature=103.813 | | Etotal =-35980.614 grad(E)=14.630 E(BOND)=1739.773 E(ANGL)=959.563 | | E(DIHE)=822.333 E(IMPR)=129.861 E(VDW )=3296.828 E(ELEC)=-43640.375 | | E(HARM)=675.850 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=28.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=243.165 E(kin)=255.534 temperature=9.184 | | Etotal =364.623 grad(E)=1.971 E(BOND)=164.282 E(ANGL)=133.198 | | E(DIHE)=7.199 E(IMPR)=7.079 E(VDW )=35.810 E(ELEC)=209.598 | | E(HARM)=45.202 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=3.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33718.614 E(kin)=2567.406 temperature=92.278 | | Etotal =-36286.020 grad(E)=13.736 E(BOND)=1685.229 E(ANGL)=885.700 | | E(DIHE)=809.299 E(IMPR)=117.774 E(VDW )=3317.882 E(ELEC)=-43760.948 | | E(HARM)=624.993 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=27.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=989.004 E(kin)=420.766 temperature=15.123 | | Etotal =770.890 grad(E)=2.466 E(BOND)=177.895 E(ANGL)=170.933 | | E(DIHE)=14.392 E(IMPR)=16.110 E(VDW )=60.386 E(ELEC)=392.091 | | E(HARM)=178.416 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1243135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-33320.052 E(kin)=2848.589 temperature=102.384 | | Etotal =-36168.641 grad(E)=13.983 E(BOND)=1705.709 E(ANGL)=870.917 | | E(DIHE)=837.244 E(IMPR)=109.918 E(VDW )=3364.624 E(ELEC)=-43731.997 | | E(HARM)=641.381 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=28.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33381.695 E(kin)=2758.665 temperature=99.152 | | Etotal =-36140.360 grad(E)=14.247 E(BOND)=1727.641 E(ANGL)=894.943 | | E(DIHE)=836.639 E(IMPR)=108.449 E(VDW )=3384.798 E(ELEC)=-43779.139 | | E(HARM)=649.247 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=30.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.931 E(kin)=177.770 temperature=6.389 | | Etotal =175.958 grad(E)=1.460 E(BOND)=134.072 E(ANGL)=81.680 | | E(DIHE)=2.027 E(IMPR)=3.768 E(VDW )=27.028 E(ELEC)=53.766 | | E(HARM)=16.485 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=1.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33606.308 E(kin)=2631.159 temperature=94.569 | | Etotal =-36237.466 grad(E)=13.907 E(BOND)=1699.366 E(ANGL)=888.781 | | E(DIHE)=818.412 E(IMPR)=114.666 E(VDW )=3340.187 E(ELEC)=-43767.012 | | E(HARM)=633.077 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=28.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=823.766 E(kin)=369.719 temperature=13.288 | | Etotal =641.261 grad(E)=2.196 E(BOND)=165.799 E(ANGL)=147.383 | | E(DIHE)=17.480 E(IMPR)=14.039 E(VDW )=60.577 E(ELEC)=321.757 | | E(HARM)=146.433 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=3.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1242118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33464.521 E(kin)=2759.195 temperature=99.171 | | Etotal =-36223.716 grad(E)=13.993 E(BOND)=1664.922 E(ANGL)=896.799 | | E(DIHE)=816.432 E(IMPR)=110.141 E(VDW )=3288.869 E(ELEC)=-43678.778 | | E(HARM)=641.729 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=29.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33400.719 E(kin)=2807.225 temperature=100.897 | | Etotal =-36207.943 grad(E)=14.208 E(BOND)=1686.546 E(ANGL)=896.035 | | E(DIHE)=825.879 E(IMPR)=115.209 E(VDW )=3345.766 E(ELEC)=-43755.895 | | E(HARM)=647.192 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=24.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.774 E(kin)=121.722 temperature=4.375 | | Etotal =114.767 grad(E)=0.787 E(BOND)=104.021 E(ANGL)=43.753 | | E(DIHE)=6.412 E(IMPR)=2.456 E(VDW )=22.076 E(ELEC)=59.425 | | E(HARM)=15.110 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=2.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33554.910 E(kin)=2675.175 temperature=96.151 | | Etotal =-36230.086 grad(E)=13.982 E(BOND)=1696.161 E(ANGL)=890.594 | | E(DIHE)=820.279 E(IMPR)=114.801 E(VDW )=3341.582 E(ELEC)=-43764.232 | | E(HARM)=636.606 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=27.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=719.110 E(kin)=334.717 temperature=12.030 | | Etotal =558.451 grad(E)=1.947 E(BOND)=152.816 E(ANGL)=129.536 | | E(DIHE)=15.808 E(IMPR)=12.222 E(VDW )=53.664 E(ELEC)=280.270 | | E(HARM)=127.187 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=3.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92549 -4.59326 -8.77236 velocity [A/ps] : 0.03201 -0.01582 0.00078 ang. mom. [amu A/ps] :-202855.97032 111825.92339 130524.64281 kin. ener. [Kcal/mol] : 0.71145 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92549 -4.59326 -8.77236 velocity [A/ps] : -0.01554 -0.01437 -0.00542 ang. mom. [amu A/ps] :-234030.48600-176571.09020 -63851.18805 kin. ener. [Kcal/mol] : 0.26632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92549 -4.59326 -8.77236 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-31381.442 E(kin)=5484.003 temperature=197.106 | | Etotal =-36865.445 grad(E)=13.664 E(BOND)=1664.922 E(ANGL)=896.799 | | E(DIHE)=816.432 E(IMPR)=110.141 E(VDW )=3288.869 E(ELEC)=-43678.778 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=29.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-27208.189 E(kin)=5117.480 temperature=183.932 | | Etotal =-32325.670 grad(E)=22.565 E(BOND)=2864.435 E(ANGL)=1605.961 | | E(DIHE)=838.277 E(IMPR)=140.618 E(VDW )=3295.593 E(ELEC)=-42423.286 | | E(HARM)=1301.497 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=40.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28903.231 E(kin)=4877.457 temperature=175.305 | | Etotal =-33780.689 grad(E)=19.862 E(BOND)=2366.280 E(ANGL)=1380.382 | | E(DIHE)=829.109 E(IMPR)=125.969 E(VDW )=3349.294 E(ELEC)=-42959.898 | | E(HARM)=1085.125 E(CDIH)=8.018 E(NCS )=0.000 E(NOE )=35.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1353.727 E(kin)=349.516 temperature=12.562 | | Etotal =1152.819 grad(E)=1.830 E(BOND)=202.637 E(ANGL)=167.038 | | E(DIHE)=6.359 E(IMPR)=8.266 E(VDW )=83.866 E(ELEC)=519.096 | | E(HARM)=427.419 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=3.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-27693.610 E(kin)=5647.793 temperature=202.993 | | Etotal =-33341.403 grad(E)=21.841 E(BOND)=2497.642 E(ANGL)=1622.963 | | E(DIHE)=854.758 E(IMPR)=138.342 E(VDW )=3429.660 E(ELEC)=-43120.755 | | E(HARM)=1196.074 E(CDIH)=10.565 E(NCS )=0.000 E(NOE )=29.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27306.723 E(kin)=5661.350 temperature=203.480 | | Etotal =-32968.074 grad(E)=21.485 E(BOND)=2584.183 E(ANGL)=1546.901 | | E(DIHE)=847.747 E(IMPR)=142.613 E(VDW )=3344.402 E(ELEC)=-42714.743 | | E(HARM)=1237.430 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=32.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.811 E(kin)=218.471 temperature=7.852 | | Etotal =340.107 grad(E)=1.191 E(BOND)=163.052 E(ANGL)=112.927 | | E(DIHE)=4.767 E(IMPR)=3.720 E(VDW )=60.061 E(ELEC)=264.447 | | E(HARM)=40.596 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=2.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28104.977 E(kin)=5269.404 temperature=189.393 | | Etotal =-33374.381 grad(E)=20.674 E(BOND)=2475.231 E(ANGL)=1463.641 | | E(DIHE)=838.428 E(IMPR)=134.291 E(VDW )=3346.848 E(ELEC)=-42837.321 | | E(HARM)=1161.277 E(CDIH)=9.379 E(NCS )=0.000 E(NOE )=33.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1256.670 E(kin)=488.434 temperature=17.555 | | Etotal =942.029 grad(E)=1.744 E(BOND)=213.762 E(ANGL)=165.104 | | E(DIHE)=10.882 E(IMPR)=10.504 E(VDW )=72.982 E(ELEC)=429.793 | | E(HARM)=312.996 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=3.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-27395.178 E(kin)=5489.813 temperature=197.314 | | Etotal =-32884.991 grad(E)=21.467 E(BOND)=2593.428 E(ANGL)=1539.843 | | E(DIHE)=840.731 E(IMPR)=137.800 E(VDW )=3393.454 E(ELEC)=-42716.649 | | E(HARM)=1272.683 E(CDIH)=12.888 E(NCS )=0.000 E(NOE )=40.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27588.126 E(kin)=5509.487 temperature=198.022 | | Etotal =-33097.613 grad(E)=21.208 E(BOND)=2546.472 E(ANGL)=1534.468 | | E(DIHE)=849.414 E(IMPR)=132.706 E(VDW )=3397.007 E(ELEC)=-42859.827 | | E(HARM)=1254.801 E(CDIH)=10.592 E(NCS )=0.000 E(NOE )=36.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.325 E(kin)=152.307 temperature=5.474 | | Etotal =197.086 grad(E)=0.928 E(BOND)=136.222 E(ANGL)=82.341 | | E(DIHE)=3.430 E(IMPR)=2.991 E(VDW )=19.745 E(ELEC)=111.019 | | E(HARM)=34.865 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=3.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27932.694 E(kin)=5349.431 temperature=192.269 | | Etotal =-33282.125 grad(E)=20.852 E(BOND)=2498.978 E(ANGL)=1487.250 | | E(DIHE)=842.090 E(IMPR)=133.763 E(VDW )=3363.568 E(ELEC)=-42844.823 | | E(HARM)=1192.452 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=34.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1056.734 E(kin)=423.776 temperature=15.231 | | Etotal =788.405 grad(E)=1.542 E(BOND)=194.361 E(ANGL)=146.791 | | E(DIHE)=10.473 E(IMPR)=8.780 E(VDW )=65.115 E(ELEC)=356.888 | | E(HARM)=260.115 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=3.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1242086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27700.934 E(kin)=5876.742 temperature=211.221 | | Etotal =-33577.676 grad(E)=19.959 E(BOND)=2338.535 E(ANGL)=1419.390 | | E(DIHE)=825.663 E(IMPR)=129.356 E(VDW )=3348.781 E(ELEC)=-42867.035 | | E(HARM)=1187.152 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=33.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27471.870 E(kin)=5625.327 temperature=202.185 | | Etotal =-33097.197 grad(E)=21.289 E(BOND)=2537.896 E(ANGL)=1531.375 | | E(DIHE)=835.095 E(IMPR)=135.582 E(VDW )=3388.058 E(ELEC)=-42820.612 | | E(HARM)=1251.541 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=35.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.380 E(kin)=123.965 temperature=4.456 | | Etotal =181.033 grad(E)=0.718 E(BOND)=144.306 E(ANGL)=65.463 | | E(DIHE)=4.101 E(IMPR)=3.100 E(VDW )=17.608 E(ELEC)=131.218 | | E(HARM)=20.882 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=3.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27817.488 E(kin)=5418.405 temperature=194.748 | | Etotal =-33235.893 grad(E)=20.961 E(BOND)=2508.708 E(ANGL)=1498.281 | | E(DIHE)=840.341 E(IMPR)=134.218 E(VDW )=3369.690 E(ELEC)=-42838.770 | | E(HARM)=1207.224 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=34.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=937.925 E(kin)=390.901 temperature=14.050 | | Etotal =693.392 grad(E)=1.396 E(BOND)=183.908 E(ANGL)=132.654 | | E(DIHE)=9.780 E(IMPR)=7.800 E(VDW )=58.051 E(ELEC)=316.135 | | E(HARM)=226.955 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=3.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92310 -4.59245 -8.77268 velocity [A/ps] : 0.00671 0.01827 0.00782 ang. mom. [amu A/ps] : 63451.99293 235496.72113 180964.85707 kin. ener. [Kcal/mol] : 0.24541 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92310 -4.59245 -8.77268 velocity [A/ps] : 0.02901 0.02817 -0.00123 ang. mom. [amu A/ps] : 119729.61711 -40197.32888 294847.10222 kin. ener. [Kcal/mol] : 0.91279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92310 -4.59245 -8.77268 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-26426.356 E(kin)=8338.472 temperature=299.701 | | Etotal =-34764.828 grad(E)=19.482 E(BOND)=2338.535 E(ANGL)=1419.390 | | E(DIHE)=825.663 E(IMPR)=129.356 E(VDW )=3348.781 E(ELEC)=-42867.035 | | E(HARM)=0.000 E(CDIH)=6.949 E(NCS )=0.000 E(NOE )=33.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21260.046 E(kin)=7966.867 temperature=286.345 | | Etotal =-29226.912 grad(E)=27.486 E(BOND)=3724.205 E(ANGL)=2233.180 | | E(DIHE)=849.218 E(IMPR)=173.471 E(VDW )=3223.780 E(ELEC)=-41467.300 | | E(HARM)=1971.650 E(CDIH)=22.070 E(NCS )=0.000 E(NOE )=42.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23394.665 E(kin)=7496.354 temperature=269.433 | | Etotal =-30891.019 grad(E)=25.184 E(BOND)=3189.648 E(ANGL)=1999.714 | | E(DIHE)=837.518 E(IMPR)=150.978 E(VDW )=3403.039 E(ELEC)=-42151.753 | | E(HARM)=1629.823 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=37.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1706.329 E(kin)=437.713 temperature=15.732 | | Etotal =1475.680 grad(E)=1.763 E(BOND)=259.016 E(ANGL)=215.017 | | E(DIHE)=6.335 E(IMPR)=13.272 E(VDW )=134.254 E(ELEC)=567.638 | | E(HARM)=652.402 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=2.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21688.284 E(kin)=8354.636 temperature=300.282 | | Etotal =-30042.920 grad(E)=27.508 E(BOND)=3540.966 E(ANGL)=2291.793 | | E(DIHE)=866.969 E(IMPR)=162.457 E(VDW )=3545.146 E(ELEC)=-42323.414 | | E(HARM)=1819.692 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=40.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21285.473 E(kin)=8430.836 temperature=303.020 | | Etotal =-29716.309 grad(E)=26.925 E(BOND)=3478.289 E(ANGL)=2192.939 | | E(DIHE)=859.704 E(IMPR)=166.382 E(VDW )=3391.347 E(ELEC)=-41705.745 | | E(HARM)=1842.967 E(CDIH)=13.369 E(NCS )=0.000 E(NOE )=44.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.770 E(kin)=229.635 temperature=8.254 | | Etotal =337.375 grad(E)=1.013 E(BOND)=182.376 E(ANGL)=127.193 | | E(DIHE)=3.269 E(IMPR)=3.285 E(VDW )=113.024 E(ELEC)=326.575 | | E(HARM)=52.718 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=2.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22340.069 E(kin)=7963.595 temperature=286.227 | | Etotal =-30303.664 grad(E)=26.054 E(BOND)=3333.969 E(ANGL)=2096.327 | | E(DIHE)=848.611 E(IMPR)=158.680 E(VDW )=3397.193 E(ELEC)=-41928.749 | | E(HARM)=1736.395 E(CDIH)=12.733 E(NCS )=0.000 E(NOE )=41.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1608.697 E(kin)=583.504 temperature=20.972 | | Etotal =1220.947 grad(E)=1.680 E(BOND)=266.465 E(ANGL)=201.343 | | E(DIHE)=12.184 E(IMPR)=12.361 E(VDW )=124.232 E(ELEC)=513.968 | | E(HARM)=474.933 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21540.282 E(kin)=8226.619 temperature=295.681 | | Etotal =-29766.901 grad(E)=26.960 E(BOND)=3476.150 E(ANGL)=2221.490 | | E(DIHE)=869.314 E(IMPR)=157.853 E(VDW )=3447.739 E(ELEC)=-41857.406 | | E(HARM)=1863.155 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=45.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21696.018 E(kin)=8316.402 temperature=298.908 | | Etotal =-30012.420 grad(E)=26.590 E(BOND)=3426.647 E(ANGL)=2147.176 | | E(DIHE)=868.962 E(IMPR)=153.421 E(VDW )=3434.080 E(ELEC)=-41945.835 | | E(HARM)=1850.716 E(CDIH)=12.276 E(NCS )=0.000 E(NOE )=40.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.387 E(kin)=165.761 temperature=5.958 | | Etotal =188.631 grad(E)=0.907 E(BOND)=157.122 E(ANGL)=105.147 | | E(DIHE)=3.770 E(IMPR)=3.500 E(VDW )=48.278 E(ELEC)=137.228 | | E(HARM)=20.246 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=4.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22125.385 E(kin)=8081.197 temperature=290.454 | | Etotal =-30206.583 grad(E)=26.233 E(BOND)=3364.861 E(ANGL)=2113.276 | | E(DIHE)=855.394 E(IMPR)=156.927 E(VDW )=3409.489 E(ELEC)=-41934.444 | | E(HARM)=1774.502 E(CDIH)=12.581 E(NCS )=0.000 E(NOE )=40.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1348.640 E(kin)=513.619 temperature=18.460 | | Etotal =1012.185 grad(E)=1.490 E(BOND)=239.737 E(ANGL)=176.879 | | E(DIHE)=13.991 E(IMPR)=10.587 E(VDW )=106.622 E(ELEC)=427.143 | | E(HARM)=391.682 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=4.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21771.858 E(kin)=8792.385 temperature=316.015 | | Etotal =-30564.244 grad(E)=24.911 E(BOND)=3099.731 E(ANGL)=2005.589 | | E(DIHE)=856.982 E(IMPR)=164.201 E(VDW )=3412.590 E(ELEC)=-41911.369 | | E(HARM)=1751.173 E(CDIH)=18.003 E(NCS )=0.000 E(NOE )=38.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21596.088 E(kin)=8398.253 temperature=301.849 | | Etotal =-29994.341 grad(E)=26.648 E(BOND)=3422.144 E(ANGL)=2160.947 | | E(DIHE)=864.892 E(IMPR)=161.548 E(VDW )=3437.149 E(ELEC)=-41920.319 | | E(HARM)=1825.420 E(CDIH)=13.217 E(NCS )=0.000 E(NOE )=40.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.561 E(kin)=143.890 temperature=5.172 | | Etotal =178.906 grad(E)=0.822 E(BOND)=160.421 E(ANGL)=95.324 | | E(DIHE)=3.383 E(IMPR)=4.243 E(VDW )=13.212 E(ELEC)=136.617 | | E(HARM)=31.711 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=5.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21993.061 E(kin)=8160.461 temperature=293.303 | | Etotal =-30153.522 grad(E)=26.337 E(BOND)=3379.182 E(ANGL)=2125.194 | | E(DIHE)=857.769 E(IMPR)=158.082 E(VDW )=3416.404 E(ELEC)=-41930.913 | | E(HARM)=1787.232 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=40.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1190.800 E(kin)=471.039 temperature=16.930 | | Etotal =885.910 grad(E)=1.366 E(BOND)=223.951 E(ANGL)=161.747 | | E(DIHE)=12.907 E(IMPR)=9.621 E(VDW )=93.345 E(ELEC)=376.220 | | E(HARM)=340.292 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=4.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92399 -4.59191 -8.77033 velocity [A/ps] : 0.02165 0.06007 -0.00929 ang. mom. [amu A/ps] : 113499.94622 103491.04034 6757.03101 kin. ener. [Kcal/mol] : 2.32161 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92399 -4.59191 -8.77033 velocity [A/ps] : 0.03525 -0.02434 0.03157 ang. mom. [amu A/ps] :-187993.40481 321651.21097-147410.23818 kin. ener. [Kcal/mol] : 1.57945 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92399 -4.59191 -8.77033 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21123.399 E(kin)=11192.018 temperature=402.263 | | Etotal =-32315.417 grad(E)=24.408 E(BOND)=3099.731 E(ANGL)=2005.589 | | E(DIHE)=856.982 E(IMPR)=164.201 E(VDW )=3412.590 E(ELEC)=-41911.369 | | E(HARM)=0.000 E(CDIH)=18.003 E(NCS )=0.000 E(NOE )=38.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15181.835 E(kin)=10872.596 temperature=390.782 | | Etotal =-26054.431 grad(E)=31.433 E(BOND)=4436.539 E(ANGL)=2881.200 | | E(DIHE)=880.186 E(IMPR)=200.379 E(VDW )=3128.481 E(ELEC)=-40266.473 | | E(HARM)=2621.552 E(CDIH)=18.785 E(NCS )=0.000 E(NOE )=44.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17739.669 E(kin)=10152.609 temperature=364.904 | | Etotal =-27892.278 grad(E)=29.352 E(BOND)=3928.931 E(ANGL)=2594.402 | | E(DIHE)=871.938 E(IMPR)=176.169 E(VDW )=3384.173 E(ELEC)=-41056.919 | | E(HARM)=2146.340 E(CDIH)=17.281 E(NCS )=0.000 E(NOE )=45.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2005.629 E(kin)=493.220 temperature=17.727 | | Etotal =1790.553 grad(E)=1.719 E(BOND)=281.057 E(ANGL)=229.305 | | E(DIHE)=9.680 E(IMPR)=12.364 E(VDW )=174.429 E(ELEC)=670.435 | | E(HARM)=889.601 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=2.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1239291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15598.759 E(kin)=11209.765 temperature=402.901 | | Etotal =-26808.524 grad(E)=31.785 E(BOND)=4420.468 E(ANGL)=2934.535 | | E(DIHE)=881.783 E(IMPR)=185.927 E(VDW )=3483.043 E(ELEC)=-41136.432 | | E(HARM)=2351.539 E(CDIH)=16.088 E(NCS )=0.000 E(NOE )=54.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15203.368 E(kin)=11208.477 temperature=402.854 | | Etotal =-26411.845 grad(E)=31.201 E(BOND)=4308.919 E(ANGL)=2844.098 | | E(DIHE)=884.781 E(IMPR)=189.771 E(VDW )=3297.298 E(ELEC)=-40444.671 | | E(HARM)=2442.269 E(CDIH)=17.350 E(NCS )=0.000 E(NOE )=48.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.601 E(kin)=205.079 temperature=7.371 | | Etotal =322.760 grad(E)=0.860 E(BOND)=205.810 E(ANGL)=131.712 | | E(DIHE)=2.681 E(IMPR)=4.507 E(VDW )=124.162 E(ELEC)=336.003 | | E(HARM)=61.469 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=4.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16471.518 E(kin)=10680.543 temperature=383.879 | | Etotal =-27152.062 grad(E)=30.276 E(BOND)=4118.925 E(ANGL)=2719.250 | | E(DIHE)=878.360 E(IMPR)=182.970 E(VDW )=3340.736 E(ELEC)=-40750.795 | | E(HARM)=2294.305 E(CDIH)=17.316 E(NCS )=0.000 E(NOE )=46.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1907.463 E(kin)=649.135 temperature=23.331 | | Etotal =1484.267 grad(E)=1.644 E(BOND)=311.083 E(ANGL)=224.836 | | E(DIHE)=9.575 E(IMPR)=11.526 E(VDW )=157.505 E(ELEC)=612.293 | | E(HARM)=647.671 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=4.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1239843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15593.138 E(kin)=11043.455 temperature=396.923 | | Etotal =-26636.593 grad(E)=31.038 E(BOND)=4296.405 E(ANGL)=2775.353 | | E(DIHE)=864.339 E(IMPR)=178.960 E(VDW )=3403.882 E(ELEC)=-40691.555 | | E(HARM)=2473.762 E(CDIH)=11.985 E(NCS )=0.000 E(NOE )=50.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15674.377 E(kin)=11120.005 temperature=399.674 | | Etotal =-26794.382 grad(E)=30.866 E(BOND)=4237.153 E(ANGL)=2784.599 | | E(DIHE)=872.497 E(IMPR)=182.387 E(VDW )=3434.913 E(ELEC)=-40816.068 | | E(HARM)=2442.495 E(CDIH)=15.808 E(NCS )=0.000 E(NOE )=51.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.510 E(kin)=168.679 temperature=6.063 | | Etotal =179.956 grad(E)=0.865 E(BOND)=158.826 E(ANGL)=113.323 | | E(DIHE)=4.873 E(IMPR)=3.982 E(VDW )=35.675 E(ELEC)=136.050 | | E(HARM)=54.474 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16205.805 E(kin)=10827.031 temperature=389.144 | | Etotal =-27032.835 grad(E)=30.473 E(BOND)=4158.334 E(ANGL)=2741.033 | | E(DIHE)=876.406 E(IMPR)=182.776 E(VDW )=3372.128 E(ELEC)=-40772.553 | | E(HARM)=2343.701 E(CDIH)=16.813 E(NCS )=0.000 E(NOE )=48.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1602.449 E(kin)=577.338 temperature=20.751 | | Etotal =1227.975 grad(E)=1.459 E(BOND)=275.735 E(ANGL)=197.309 | | E(DIHE)=8.756 E(IMPR)=9.692 E(VDW )=137.600 E(ELEC)=507.002 | | E(HARM)=534.341 E(CDIH)=4.006 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15888.630 E(kin)=11612.625 temperature=417.380 | | Etotal =-27501.255 grad(E)=29.335 E(BOND)=3893.670 E(ANGL)=2627.496 | | E(DIHE)=859.149 E(IMPR)=173.860 E(VDW )=3501.695 E(ELEC)=-40882.482 | | E(HARM)=2263.458 E(CDIH)=14.293 E(NCS )=0.000 E(NOE )=47.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15644.104 E(kin)=11192.281 temperature=402.272 | | Etotal =-26836.386 grad(E)=30.857 E(BOND)=4223.766 E(ANGL)=2794.215 | | E(DIHE)=865.735 E(IMPR)=181.007 E(VDW )=3453.452 E(ELEC)=-40843.287 | | E(HARM)=2426.315 E(CDIH)=18.527 E(NCS )=0.000 E(NOE )=43.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.274 E(kin)=151.205 temperature=5.435 | | Etotal =208.505 grad(E)=0.768 E(BOND)=205.891 E(ANGL)=100.607 | | E(DIHE)=5.233 E(IMPR)=5.166 E(VDW )=52.014 E(ELEC)=197.381 | | E(HARM)=74.355 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16065.380 E(kin)=10918.343 temperature=392.426 | | Etotal =-26983.723 grad(E)=30.569 E(BOND)=4174.692 E(ANGL)=2754.328 | | E(DIHE)=873.738 E(IMPR)=182.333 E(VDW )=3392.459 E(ELEC)=-40790.236 | | E(HARM)=2364.355 E(CDIH)=17.242 E(NCS )=0.000 E(NOE )=47.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1409.638 E(kin)=529.829 temperature=19.043 | | Etotal =1071.936 grad(E)=1.331 E(BOND)=261.578 E(ANGL)=179.607 | | E(DIHE)=9.257 E(IMPR)=8.815 E(VDW )=126.951 E(ELEC)=451.073 | | E(HARM)=465.621 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92384 -4.59282 -8.76899 velocity [A/ps] : -0.03093 0.05190 -0.02017 ang. mom. [amu A/ps] :-579022.52436 112247.78502 226252.87823 kin. ener. [Kcal/mol] : 2.26261 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92384 -4.59282 -8.76899 velocity [A/ps] : 0.02390 0.04255 -0.02784 ang. mom. [amu A/ps] : 34350.11568-388992.69004-295712.76257 kin. ener. [Kcal/mol] : 1.76025 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92384 -4.59282 -8.76899 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16062.854 E(kin)=13701.859 temperature=492.471 | | Etotal =-29764.713 grad(E)=28.801 E(BOND)=3893.670 E(ANGL)=2627.496 | | E(DIHE)=859.149 E(IMPR)=173.860 E(VDW )=3501.695 E(ELEC)=-40882.482 | | E(HARM)=0.000 E(CDIH)=14.293 E(NCS )=0.000 E(NOE )=47.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9006.212 E(kin)=13405.074 temperature=481.804 | | Etotal =-22411.286 grad(E)=36.239 E(BOND)=5440.319 E(ANGL)=3574.413 | | E(DIHE)=868.204 E(IMPR)=202.811 E(VDW )=3105.895 E(ELEC)=-39088.987 | | E(HARM)=3412.032 E(CDIH)=19.070 E(NCS )=0.000 E(NOE )=54.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12095.080 E(kin)=12749.684 temperature=458.248 | | Etotal =-24844.764 grad(E)=33.553 E(BOND)=4774.692 E(ANGL)=3194.460 | | E(DIHE)=870.195 E(IMPR)=188.785 E(VDW )=3333.546 E(ELEC)=-39893.559 | | E(HARM)=2621.457 E(CDIH)=17.411 E(NCS )=0.000 E(NOE )=48.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2332.982 E(kin)=493.711 temperature=17.745 | | Etotal =2098.964 grad(E)=1.692 E(BOND)=334.887 E(ANGL)=246.789 | | E(DIHE)=4.517 E(IMPR)=13.743 E(VDW )=230.512 E(ELEC)=719.405 | | E(HARM)=1144.832 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=6.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1239107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9464.234 E(kin)=14034.375 temperature=504.422 | | Etotal =-23498.609 grad(E)=35.643 E(BOND)=5227.573 E(ANGL)=3632.223 | | E(DIHE)=889.266 E(IMPR)=215.881 E(VDW )=3483.455 E(ELEC)=-39961.664 | | E(HARM)=2935.961 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=64.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9054.601 E(kin)=14003.037 temperature=503.296 | | Etotal =-23057.638 grad(E)=35.507 E(BOND)=5244.978 E(ANGL)=3511.232 | | E(DIHE)=880.137 E(IMPR)=219.577 E(VDW )=3307.183 E(ELEC)=-39321.794 | | E(HARM)=3023.081 E(CDIH)=22.354 E(NCS )=0.000 E(NOE )=55.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=240.304 E(kin)=222.865 temperature=8.010 | | Etotal =358.842 grad(E)=0.736 E(BOND)=226.436 E(ANGL)=118.895 | | E(DIHE)=6.553 E(IMPR)=7.029 E(VDW )=114.132 E(ELEC)=314.502 | | E(HARM)=133.663 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=4.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10574.840 E(kin)=13376.360 temperature=480.772 | | Etotal =-23951.201 grad(E)=34.530 E(BOND)=5009.835 E(ANGL)=3352.846 | | E(DIHE)=875.166 E(IMPR)=204.181 E(VDW )=3320.365 E(ELEC)=-39607.677 | | E(HARM)=2822.269 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=51.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2249.756 E(kin)=734.461 temperature=26.398 | | Etotal =1750.904 grad(E)=1.630 E(BOND)=370.140 E(ANGL)=250.213 | | E(DIHE)=7.509 E(IMPR)=18.873 E(VDW )=182.358 E(ELEC)=624.465 | | E(HARM)=839.392 E(CDIH)=5.741 E(NCS )=0.000 E(NOE )=6.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1238319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9458.455 E(kin)=13783.181 temperature=495.394 | | Etotal =-23241.636 grad(E)=35.271 E(BOND)=5093.129 E(ANGL)=3476.376 | | E(DIHE)=880.801 E(IMPR)=203.544 E(VDW )=3447.205 E(ELEC)=-39478.255 | | E(HARM)=3066.135 E(CDIH)=17.931 E(NCS )=0.000 E(NOE )=51.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9591.023 E(kin)=13902.157 temperature=499.670 | | Etotal =-23493.181 grad(E)=35.127 E(BOND)=5136.912 E(ANGL)=3450.337 | | E(DIHE)=882.614 E(IMPR)=204.531 E(VDW )=3413.750 E(ELEC)=-39656.146 | | E(HARM)=3002.530 E(CDIH)=18.772 E(NCS )=0.000 E(NOE )=53.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.557 E(kin)=182.424 temperature=6.557 | | Etotal =195.478 grad(E)=0.621 E(BOND)=172.782 E(ANGL)=93.735 | | E(DIHE)=5.059 E(IMPR)=4.408 E(VDW )=52.446 E(ELEC)=123.854 | | E(HARM)=75.116 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10246.901 E(kin)=13551.626 temperature=487.072 | | Etotal =-23798.527 grad(E)=34.729 E(BOND)=5052.194 E(ANGL)=3385.343 | | E(DIHE)=877.648 E(IMPR)=204.297 E(VDW )=3351.493 E(ELEC)=-39623.833 | | E(HARM)=2882.356 E(CDIH)=19.512 E(NCS )=0.000 E(NOE )=52.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1895.036 E(kin)=657.382 temperature=23.628 | | Etotal =1450.218 grad(E)=1.407 E(BOND)=323.845 E(ANGL)=216.284 | | E(DIHE)=7.645 E(IMPR)=15.619 E(VDW )=158.192 E(ELEC)=515.370 | | E(HARM)=691.969 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=5.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9674.571 E(kin)=14411.511 temperature=517.977 | | Etotal =-24086.082 grad(E)=33.927 E(BOND)=4788.427 E(ANGL)=3296.592 | | E(DIHE)=882.508 E(IMPR)=200.314 E(VDW )=3462.335 E(ELEC)=-39662.711 | | E(HARM)=2872.322 E(CDIH)=20.398 E(NCS )=0.000 E(NOE )=53.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9481.963 E(kin)=13962.226 temperature=501.829 | | Etotal =-23444.189 grad(E)=35.149 E(BOND)=5137.009 E(ANGL)=3429.172 | | E(DIHE)=883.380 E(IMPR)=199.648 E(VDW )=3440.789 E(ELEC)=-39609.885 | | E(HARM)=3001.622 E(CDIH)=17.767 E(NCS )=0.000 E(NOE )=56.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.997 E(kin)=174.068 temperature=6.256 | | Etotal =209.383 grad(E)=0.604 E(BOND)=207.506 E(ANGL)=90.381 | | E(DIHE)=2.595 E(IMPR)=6.172 E(VDW )=48.871 E(ELEC)=141.765 | | E(HARM)=47.290 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=6.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10055.667 E(kin)=13654.276 temperature=490.761 | | Etotal =-23709.943 grad(E)=34.834 E(BOND)=5073.398 E(ANGL)=3396.300 | | E(DIHE)=879.081 E(IMPR)=203.135 E(VDW )=3373.817 E(ELEC)=-39620.346 | | E(HARM)=2912.173 E(CDIH)=19.076 E(NCS )=0.000 E(NOE )=53.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1674.730 E(kin)=602.743 temperature=21.664 | | Etotal =1269.587 grad(E)=1.268 E(BOND)=301.281 E(ANGL)=193.614 | | E(DIHE)=7.189 E(IMPR)=14.019 E(VDW )=144.432 E(ELEC)=451.957 | | E(HARM)=601.948 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=6.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00988 0.03360 -0.00824 ang. mom. [amu A/ps] :-158933.51808 253222.82601-595491.19239 kin. ener. [Kcal/mol] : 0.72199 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9334 SELRPN: 0 atoms have been selected out of 9334 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : -0.00762 0.00017 -0.01388 ang. mom. [amu A/ps] : 146493.24616 442650.58608 558994.33964 kin. ener. [Kcal/mol] : 0.13980 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 1239928 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11235.916 E(kin)=13957.471 temperature=501.658 | | Etotal =-25193.387 grad(E)=33.452 E(BOND)=4788.427 E(ANGL)=3296.592 | | E(DIHE)=2647.525 E(IMPR)=200.314 E(VDW )=3462.335 E(ELEC)=-39662.711 | | E(HARM)=0.000 E(CDIH)=20.398 E(NCS )=0.000 E(NOE )=53.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1239389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9167.352 E(kin)=13756.311 temperature=494.428 | | Etotal =-22923.664 grad(E)=34.749 E(BOND)=4936.275 E(ANGL)=3806.779 | | E(DIHE)=2419.904 E(IMPR)=251.093 E(VDW )=2769.464 E(ELEC)=-37195.705 | | E(HARM)=0.000 E(CDIH)=19.845 E(NCS )=0.000 E(NOE )=68.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10191.056 E(kin)=13650.549 temperature=490.627 | | Etotal =-23841.605 grad(E)=34.191 E(BOND)=4929.469 E(ANGL)=3582.197 | | E(DIHE)=2500.043 E(IMPR)=232.542 E(VDW )=3364.627 E(ELEC)=-38539.269 | | E(HARM)=0.000 E(CDIH)=22.634 E(NCS )=0.000 E(NOE )=66.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=697.994 E(kin)=157.281 temperature=5.653 | | Etotal =701.981 grad(E)=0.585 E(BOND)=145.585 E(ANGL)=155.365 | | E(DIHE)=55.209 E(IMPR)=9.927 E(VDW )=304.070 E(ELEC)=785.490 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=7.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1231087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7678.591 E(kin)=13643.229 temperature=490.364 | | Etotal =-21321.820 grad(E)=36.428 E(BOND)=5115.884 E(ANGL)=4092.001 | | E(DIHE)=2512.014 E(IMPR)=277.862 E(VDW )=1581.560 E(ELEC)=-34996.507 | | E(HARM)=0.000 E(CDIH)=30.752 E(NCS )=0.000 E(NOE )=64.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8420.237 E(kin)=13734.070 temperature=493.629 | | Etotal =-22154.307 grad(E)=35.145 E(BOND)=5072.413 E(ANGL)=3855.538 | | E(DIHE)=2473.126 E(IMPR)=259.706 E(VDW )=2026.808 E(ELEC)=-35927.431 | | E(HARM)=0.000 E(CDIH)=22.138 E(NCS )=0.000 E(NOE )=63.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=452.277 E(kin)=128.935 temperature=4.634 | | Etotal =474.131 grad(E)=0.597 E(BOND)=121.161 E(ANGL)=112.936 | | E(DIHE)=27.164 E(IMPR)=16.455 E(VDW )=339.309 E(ELEC)=653.720 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=9.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9305.646 E(kin)=13692.310 temperature=492.128 | | Etotal =-22997.956 grad(E)=34.668 E(BOND)=5000.941 E(ANGL)=3718.868 | | E(DIHE)=2486.585 E(IMPR)=246.124 E(VDW )=2695.717 E(ELEC)=-37233.350 | | E(HARM)=0.000 E(CDIH)=22.386 E(NCS )=0.000 E(NOE )=64.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1062.932 E(kin)=149.749 temperature=5.382 | | Etotal =1034.665 grad(E)=0.760 E(BOND)=151.808 E(ANGL)=192.679 | | E(DIHE)=45.542 E(IMPR)=19.213 E(VDW )=742.452 E(ELEC)=1492.513 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=8.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7149.233 E(kin)=13922.668 temperature=500.407 | | Etotal =-21071.901 grad(E)=36.481 E(BOND)=5029.665 E(ANGL)=4113.827 | | E(DIHE)=2503.848 E(IMPR)=300.907 E(VDW )=1190.595 E(ELEC)=-34299.687 | | E(HARM)=0.000 E(CDIH)=21.616 E(NCS )=0.000 E(NOE )=67.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7377.850 E(kin)=13855.133 temperature=497.980 | | Etotal =-21232.983 grad(E)=35.726 E(BOND)=5152.200 E(ANGL)=3997.166 | | E(DIHE)=2510.081 E(IMPR)=296.973 E(VDW )=1335.425 E(ELEC)=-34614.512 | | E(HARM)=0.000 E(CDIH)=23.281 E(NCS )=0.000 E(NOE )=66.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.290 E(kin)=131.954 temperature=4.743 | | Etotal =196.966 grad(E)=0.579 E(BOND)=110.983 E(ANGL)=108.772 | | E(DIHE)=15.991 E(IMPR)=9.640 E(VDW )=129.782 E(ELEC)=252.048 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=6.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8663.047 E(kin)=13746.584 temperature=494.079 | | Etotal =-22409.632 grad(E)=35.021 E(BOND)=5051.361 E(ANGL)=3811.634 | | E(DIHE)=2494.417 E(IMPR)=263.074 E(VDW )=2242.286 E(ELEC)=-36360.404 | | E(HARM)=0.000 E(CDIH)=22.684 E(NCS )=0.000 E(NOE )=65.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1260.147 E(kin)=163.234 temperature=5.867 | | Etotal =1191.164 grad(E)=0.863 E(BOND)=156.697 E(ANGL)=214.254 | | E(DIHE)=39.883 E(IMPR)=29.183 E(VDW )=885.609 E(ELEC)=1740.778 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=8.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6825.092 E(kin)=13841.175 temperature=497.478 | | Etotal =-20666.267 grad(E)=36.111 E(BOND)=5202.112 E(ANGL)=4031.191 | | E(DIHE)=2526.571 E(IMPR)=307.002 E(VDW )=1265.444 E(ELEC)=-34073.049 | | E(HARM)=0.000 E(CDIH)=16.277 E(NCS )=0.000 E(NOE )=58.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6990.197 E(kin)=13868.793 temperature=498.471 | | Etotal =-20858.989 grad(E)=35.903 E(BOND)=5186.990 E(ANGL)=4028.603 | | E(DIHE)=2494.096 E(IMPR)=311.928 E(VDW )=1232.356 E(ELEC)=-34203.043 | | E(HARM)=0.000 E(CDIH)=24.347 E(NCS )=0.000 E(NOE )=65.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.696 E(kin)=143.471 temperature=5.157 | | Etotal =190.542 grad(E)=0.638 E(BOND)=117.206 E(ANGL)=110.581 | | E(DIHE)=25.976 E(IMPR)=6.518 E(VDW )=36.477 E(ELEC)=106.043 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=9.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8244.835 E(kin)=13777.136 temperature=495.177 | | Etotal =-22021.971 grad(E)=35.241 E(BOND)=5085.268 E(ANGL)=3865.876 | | E(DIHE)=2494.337 E(IMPR)=275.287 E(VDW )=1989.804 E(ELEC)=-35821.064 | | E(HARM)=0.000 E(CDIH)=23.100 E(NCS )=0.000 E(NOE )=65.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1311.421 E(kin)=167.123 temperature=6.007 | | Etotal =1234.533 grad(E)=0.898 E(BOND)=159.056 E(ANGL)=215.203 | | E(DIHE)=36.901 E(IMPR)=33.119 E(VDW )=883.064 E(ELEC)=1774.319 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=8.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-6794.363 E(kin)=14020.277 temperature=503.916 | | Etotal =-20814.640 grad(E)=35.461 E(BOND)=5144.052 E(ANGL)=3909.654 | | E(DIHE)=2491.119 E(IMPR)=308.632 E(VDW )=1304.492 E(ELEC)=-34076.955 | | E(HARM)=0.000 E(CDIH)=23.849 E(NCS )=0.000 E(NOE )=80.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6792.959 E(kin)=13908.273 temperature=499.890 | | Etotal =-20701.232 grad(E)=36.014 E(BOND)=5205.100 E(ANGL)=3996.153 | | E(DIHE)=2522.597 E(IMPR)=307.924 E(VDW )=1269.509 E(ELEC)=-34102.453 | | E(HARM)=0.000 E(CDIH)=26.428 E(NCS )=0.000 E(NOE )=73.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.198 E(kin)=111.589 temperature=4.011 | | Etotal =122.404 grad(E)=0.484 E(BOND)=112.698 E(ANGL)=100.111 | | E(DIHE)=14.271 E(IMPR)=5.727 E(VDW )=63.577 E(ELEC)=86.158 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=6.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-7954.460 E(kin)=13803.364 temperature=496.119 | | Etotal =-21757.823 grad(E)=35.396 E(BOND)=5109.234 E(ANGL)=3891.931 | | E(DIHE)=2499.989 E(IMPR)=281.815 E(VDW )=1845.745 E(ELEC)=-35477.342 | | E(HARM)=0.000 E(CDIH)=23.765 E(NCS )=0.000 E(NOE )=67.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=1309.029 E(kin)=166.091 temperature=5.970 | | Etotal =1225.296 grad(E)=0.888 E(BOND)=158.356 E(ANGL)=204.377 | | E(DIHE)=35.466 E(IMPR)=32.473 E(VDW )=841.227 E(ELEC)=1729.922 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=8.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-6687.699 E(kin)=13918.259 temperature=500.249 | | Etotal =-20605.958 grad(E)=35.949 E(BOND)=5336.605 E(ANGL)=3994.975 | | E(DIHE)=2461.492 E(IMPR)=299.620 E(VDW )=1327.694 E(ELEC)=-34116.173 | | E(HARM)=0.000 E(CDIH)=17.835 E(NCS )=0.000 E(NOE )=71.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6759.355 E(kin)=13898.094 temperature=499.524 | | Etotal =-20657.449 grad(E)=36.030 E(BOND)=5209.335 E(ANGL)=4018.519 | | E(DIHE)=2474.597 E(IMPR)=296.408 E(VDW )=1307.992 E(ELEC)=-34068.635 | | E(HARM)=0.000 E(CDIH)=26.162 E(NCS )=0.000 E(NOE )=78.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.212 E(kin)=94.584 temperature=3.400 | | Etotal =103.502 grad(E)=0.391 E(BOND)=91.036 E(ANGL)=81.228 | | E(DIHE)=12.860 E(IMPR)=5.747 E(VDW )=32.174 E(ELEC)=61.045 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=8.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-7755.276 E(kin)=13819.152 temperature=496.687 | | Etotal =-21574.428 grad(E)=35.502 E(BOND)=5125.918 E(ANGL)=3913.029 | | E(DIHE)=2495.757 E(IMPR)=284.247 E(VDW )=1756.119 E(ELEC)=-35242.557 | | E(HARM)=0.000 E(CDIH)=24.165 E(NCS )=0.000 E(NOE )=68.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=1275.347 E(kin)=160.393 temperature=5.765 | | Etotal =1192.091 grad(E)=0.859 E(BOND)=153.851 E(ANGL)=195.278 | | E(DIHE)=34.137 E(IMPR)=30.230 E(VDW )=793.760 E(ELEC)=1664.361 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=9.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-6501.502 E(kin)=13980.675 temperature=502.492 | | Etotal =-20482.177 grad(E)=35.829 E(BOND)=5319.685 E(ANGL)=3994.280 | | E(DIHE)=2514.646 E(IMPR)=304.375 E(VDW )=1192.795 E(ELEC)=-33901.995 | | E(HARM)=0.000 E(CDIH)=25.178 E(NCS )=0.000 E(NOE )=68.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6563.341 E(kin)=13889.460 temperature=499.214 | | Etotal =-20452.801 grad(E)=36.133 E(BOND)=5239.758 E(ANGL)=4083.399 | | E(DIHE)=2499.014 E(IMPR)=303.334 E(VDW )=1241.265 E(ELEC)=-33908.892 | | E(HARM)=0.000 E(CDIH)=23.671 E(NCS )=0.000 E(NOE )=65.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.637 E(kin)=81.497 temperature=2.929 | | Etotal =99.692 grad(E)=0.282 E(BOND)=89.819 E(ANGL)=56.972 | | E(DIHE)=19.521 E(IMPR)=6.506 E(VDW )=62.877 E(ELEC)=128.476 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=5.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-7584.999 E(kin)=13829.196 temperature=497.048 | | Etotal =-21414.195 grad(E)=35.592 E(BOND)=5142.181 E(ANGL)=3937.368 | | E(DIHE)=2496.222 E(IMPR)=286.974 E(VDW )=1682.569 E(ELEC)=-35052.034 | | E(HARM)=0.000 E(CDIH)=24.094 E(NCS )=0.000 E(NOE )=68.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=1252.545 E(kin)=153.639 temperature=5.522 | | Etotal =1171.979 grad(E)=0.832 E(BOND)=151.750 E(ANGL)=191.582 | | E(DIHE)=32.474 E(IMPR)=28.878 E(VDW )=757.014 E(ELEC)=1610.752 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=9.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1157449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-6396.161 E(kin)=13964.476 temperature=501.910 | | Etotal =-20360.637 grad(E)=35.954 E(BOND)=5318.663 E(ANGL)=4057.486 | | E(DIHE)=2486.469 E(IMPR)=304.166 E(VDW )=1224.035 E(ELEC)=-33847.491 | | E(HARM)=0.000 E(CDIH)=25.097 E(NCS )=0.000 E(NOE )=70.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6420.897 E(kin)=13899.786 temperature=499.585 | | Etotal =-20320.684 grad(E)=36.189 E(BOND)=5232.768 E(ANGL)=4067.557 | | E(DIHE)=2486.970 E(IMPR)=303.720 E(VDW )=1170.645 E(ELEC)=-33689.724 | | E(HARM)=0.000 E(CDIH)=28.332 E(NCS )=0.000 E(NOE )=79.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.531 E(kin)=73.905 temperature=2.656 | | Etotal =70.489 grad(E)=0.176 E(BOND)=105.001 E(ANGL)=45.153 | | E(DIHE)=8.932 E(IMPR)=10.886 E(VDW )=35.993 E(ELEC)=80.396 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=11.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-7439.486 E(kin)=13838.020 temperature=497.365 | | Etotal =-21277.506 grad(E)=35.666 E(BOND)=5153.504 E(ANGL)=3953.642 | | E(DIHE)=2495.066 E(IMPR)=289.067 E(VDW )=1618.578 E(ELEC)=-34881.745 | | E(HARM)=0.000 E(CDIH)=24.624 E(NCS )=0.000 E(NOE )=69.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=1233.333 E(kin)=147.926 temperature=5.317 | | Etotal =1154.665 grad(E)=0.805 E(BOND)=149.751 E(ANGL)=184.999 | | E(DIHE)=30.694 E(IMPR)=27.842 E(VDW )=728.191 E(ELEC)=1572.897 | | E(HARM)=0.000 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=10.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1154242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-6337.822 E(kin)=13771.571 temperature=494.977 | | Etotal =-20109.393 grad(E)=36.289 E(BOND)=5387.101 E(ANGL)=4143.835 | | E(DIHE)=2475.009 E(IMPR)=316.763 E(VDW )=1250.924 E(ELEC)=-33782.434 | | E(HARM)=0.000 E(CDIH)=27.372 E(NCS )=0.000 E(NOE )=72.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6376.014 E(kin)=13898.778 temperature=499.549 | | Etotal =-20274.792 grad(E)=36.207 E(BOND)=5242.850 E(ANGL)=4062.605 | | E(DIHE)=2491.386 E(IMPR)=311.098 E(VDW )=1204.168 E(ELEC)=-33678.577 | | E(HARM)=0.000 E(CDIH)=25.626 E(NCS )=0.000 E(NOE )=66.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.452 E(kin)=86.920 temperature=3.124 | | Etotal =88.691 grad(E)=0.223 E(BOND)=107.489 E(ANGL)=70.584 | | E(DIHE)=6.660 E(IMPR)=7.456 E(VDW )=31.873 E(ELEC)=70.495 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-7321.323 E(kin)=13844.771 temperature=497.608 | | Etotal =-21166.094 grad(E)=35.726 E(BOND)=5163.431 E(ANGL)=3965.749 | | E(DIHE)=2494.657 E(IMPR)=291.515 E(VDW )=1572.533 E(ELEC)=-34748.060 | | E(HARM)=0.000 E(CDIH)=24.735 E(NCS )=0.000 E(NOE )=69.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=1209.913 E(kin)=143.717 temperature=5.165 | | Etotal =1133.706 grad(E)=0.782 E(BOND)=148.344 E(ANGL)=179.299 | | E(DIHE)=29.046 E(IMPR)=27.261 E(VDW )=698.869 E(ELEC)=1530.569 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=9.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-6240.497 E(kin)=13965.086 temperature=501.932 | | Etotal =-20205.583 grad(E)=36.134 E(BOND)=5295.563 E(ANGL)=4102.038 | | E(DIHE)=2455.591 E(IMPR)=326.923 E(VDW )=1119.648 E(ELEC)=-33594.994 | | E(HARM)=0.000 E(CDIH)=21.400 E(NCS )=0.000 E(NOE )=68.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6229.943 E(kin)=13905.634 temperature=499.795 | | Etotal =-20135.577 grad(E)=36.235 E(BOND)=5254.482 E(ANGL)=4085.494 | | E(DIHE)=2465.205 E(IMPR)=311.470 E(VDW )=1193.153 E(ELEC)=-33548.767 | | E(HARM)=0.000 E(CDIH)=28.714 E(NCS )=0.000 E(NOE )=74.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.423 E(kin)=66.093 temperature=2.376 | | Etotal =67.416 grad(E)=0.176 E(BOND)=95.429 E(ANGL)=55.338 | | E(DIHE)=11.140 E(IMPR)=5.934 E(VDW )=30.841 E(ELEC)=79.107 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=8.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-7212.185 E(kin)=13850.857 temperature=497.826 | | Etotal =-21063.042 grad(E)=35.777 E(BOND)=5172.536 E(ANGL)=3977.723 | | E(DIHE)=2491.712 E(IMPR)=293.510 E(VDW )=1534.595 E(ELEC)=-34628.130 | | E(HARM)=0.000 E(CDIH)=25.133 E(NCS )=0.000 E(NOE )=69.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=1193.670 E(kin)=139.138 temperature=5.001 | | Etotal =1119.282 grad(E)=0.759 E(BOND)=146.499 E(ANGL)=174.728 | | E(DIHE)=29.151 E(IMPR)=26.612 E(VDW )=672.774 E(ELEC)=1496.145 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=9.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1151994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-6192.659 E(kin)=13881.490 temperature=498.927 | | Etotal =-20074.148 grad(E)=36.604 E(BOND)=5441.450 E(ANGL)=3981.130 | | E(DIHE)=2454.512 E(IMPR)=313.292 E(VDW )=1265.246 E(ELEC)=-33643.884 | | E(HARM)=0.000 E(CDIH)=25.078 E(NCS )=0.000 E(NOE )=89.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6229.824 E(kin)=13905.533 temperature=499.792 | | Etotal =-20135.358 grad(E)=36.226 E(BOND)=5256.620 E(ANGL)=4092.497 | | E(DIHE)=2472.422 E(IMPR)=309.141 E(VDW )=1173.714 E(ELEC)=-33552.276 | | E(HARM)=0.000 E(CDIH)=27.961 E(NCS )=0.000 E(NOE )=84.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.578 E(kin)=64.955 temperature=2.335 | | Etotal =71.420 grad(E)=0.197 E(BOND)=96.973 E(ANGL)=70.275 | | E(DIHE)=10.470 E(IMPR)=11.862 E(VDW )=45.512 E(ELEC)=79.146 | | E(HARM)=0.000 E(CDIH)=9.465 E(NCS )=0.000 E(NOE )=7.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-7122.879 E(kin)=13855.828 temperature=498.005 | | Etotal =-20978.707 grad(E)=35.818 E(BOND)=5180.180 E(ANGL)=3988.157 | | E(DIHE)=2489.958 E(IMPR)=294.931 E(VDW )=1501.787 E(ELEC)=-34530.325 | | E(HARM)=0.000 E(CDIH)=25.390 E(NCS )=0.000 E(NOE )=71.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=1172.683 E(kin)=135.019 temperature=4.853 | | Etotal =1100.222 grad(E)=0.738 E(BOND)=144.741 E(ANGL)=171.149 | | E(DIHE)=28.518 E(IMPR)=26.016 E(VDW )=649.945 E(ELEC)=1459.857 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=10.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1153578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-6024.234 E(kin)=13972.080 temperature=502.183 | | Etotal =-19996.313 grad(E)=36.252 E(BOND)=5352.660 E(ANGL)=4001.359 | | E(DIHE)=2494.441 E(IMPR)=320.450 E(VDW )=1230.573 E(ELEC)=-33509.525 | | E(HARM)=0.000 E(CDIH)=35.714 E(NCS )=0.000 E(NOE )=78.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6088.508 E(kin)=13890.996 temperature=499.269 | | Etotal =-19979.504 grad(E)=36.324 E(BOND)=5277.535 E(ANGL)=4080.521 | | E(DIHE)=2466.888 E(IMPR)=311.221 E(VDW )=1252.834 E(ELEC)=-33461.841 | | E(HARM)=0.000 E(CDIH)=24.927 E(NCS )=0.000 E(NOE )=68.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.454 E(kin)=68.292 temperature=2.455 | | Etotal =106.002 grad(E)=0.156 E(BOND)=91.658 E(ANGL)=49.704 | | E(DIHE)=15.350 E(IMPR)=11.575 E(VDW )=20.102 E(ELEC)=82.886 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=10.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-7036.682 E(kin)=13858.758 temperature=498.110 | | Etotal =-20895.440 grad(E)=35.860 E(BOND)=5188.293 E(ANGL)=3995.854 | | E(DIHE)=2488.036 E(IMPR)=296.289 E(VDW )=1481.041 E(ELEC)=-34441.285 | | E(HARM)=0.000 E(CDIH)=25.352 E(NCS )=0.000 E(NOE )=70.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=1158.898 E(kin)=131.126 temperature=4.713 | | Etotal =1089.412 grad(E)=0.721 E(BOND)=143.626 E(ANGL)=166.459 | | E(DIHE)=28.386 E(IMPR)=25.531 E(VDW )=626.095 E(ELEC)=1428.764 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=10.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1155680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-6284.477 E(kin)=13927.422 temperature=500.578 | | Etotal =-20211.899 grad(E)=36.266 E(BOND)=5392.376 E(ANGL)=3890.374 | | E(DIHE)=2508.047 E(IMPR)=314.078 E(VDW )=1242.557 E(ELEC)=-33667.535 | | E(HARM)=0.000 E(CDIH)=36.567 E(NCS )=0.000 E(NOE )=71.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6151.975 E(kin)=13942.502 temperature=501.120 | | Etotal =-20094.477 grad(E)=36.299 E(BOND)=5278.520 E(ANGL)=4022.306 | | E(DIHE)=2493.443 E(IMPR)=308.834 E(VDW )=1225.227 E(ELEC)=-33525.956 | | E(HARM)=0.000 E(CDIH)=29.358 E(NCS )=0.000 E(NOE )=73.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.605 E(kin)=52.662 temperature=1.893 | | Etotal =95.491 grad(E)=0.151 E(BOND)=89.646 E(ANGL)=65.664 | | E(DIHE)=9.406 E(IMPR)=8.844 E(VDW )=21.313 E(ELEC)=90.555 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=6.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-6968.627 E(kin)=13865.200 temperature=498.342 | | Etotal =-20833.828 grad(E)=35.894 E(BOND)=5195.234 E(ANGL)=3997.889 | | E(DIHE)=2488.452 E(IMPR)=297.254 E(VDW )=1461.363 E(ELEC)=-34370.875 | | E(HARM)=0.000 E(CDIH)=25.660 E(NCS )=0.000 E(NOE )=71.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=1138.337 E(kin)=128.774 temperature=4.628 | | Etotal =1068.541 grad(E)=0.704 E(BOND)=142.260 E(ANGL)=161.117 | | E(DIHE)=27.435 E(IMPR)=24.878 E(VDW )=605.411 E(ELEC)=1394.439 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=10.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1157501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-6171.595 E(kin)=13929.862 temperature=500.666 | | Etotal =-20101.456 grad(E)=36.358 E(BOND)=5303.824 E(ANGL)=4023.651 | | E(DIHE)=2510.911 E(IMPR)=304.505 E(VDW )=1252.944 E(ELEC)=-33577.660 | | E(HARM)=0.000 E(CDIH)=16.574 E(NCS )=0.000 E(NOE )=63.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6221.156 E(kin)=13898.050 temperature=499.523 | | Etotal =-20119.205 grad(E)=36.261 E(BOND)=5263.255 E(ANGL)=4038.940 | | E(DIHE)=2485.483 E(IMPR)=312.877 E(VDW )=1301.092 E(ELEC)=-33615.344 | | E(HARM)=0.000 E(CDIH)=25.952 E(NCS )=0.000 E(NOE )=68.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.482 E(kin)=73.705 temperature=2.649 | | Etotal =82.207 grad(E)=0.144 E(BOND)=113.904 E(ANGL)=68.063 | | E(DIHE)=20.844 E(IMPR)=9.066 E(VDW )=36.636 E(ELEC)=68.999 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=9.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-6915.237 E(kin)=13867.547 temperature=498.426 | | Etotal =-20782.783 grad(E)=35.920 E(BOND)=5200.092 E(ANGL)=4000.821 | | E(DIHE)=2488.239 E(IMPR)=298.370 E(VDW )=1449.915 E(ELEC)=-34316.909 | | E(HARM)=0.000 E(CDIH)=25.681 E(NCS )=0.000 E(NOE )=71.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=1113.777 E(kin)=125.928 temperature=4.526 | | Etotal =1046.221 grad(E)=0.686 E(BOND)=141.513 E(ANGL)=156.675 | | E(DIHE)=27.028 E(IMPR)=24.428 E(VDW )=584.929 E(ELEC)=1357.855 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=10.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-6262.444 E(kin)=13912.699 temperature=500.049 | | Etotal =-20175.144 grad(E)=36.309 E(BOND)=5353.513 E(ANGL)=4013.630 | | E(DIHE)=2471.559 E(IMPR)=311.382 E(VDW )=1352.108 E(ELEC)=-33770.347 | | E(HARM)=0.000 E(CDIH)=33.267 E(NCS )=0.000 E(NOE )=59.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6247.479 E(kin)=13921.878 temperature=500.379 | | Etotal =-20169.357 grad(E)=36.259 E(BOND)=5261.973 E(ANGL)=4033.335 | | E(DIHE)=2475.542 E(IMPR)=315.475 E(VDW )=1376.990 E(ELEC)=-33720.289 | | E(HARM)=0.000 E(CDIH)=26.350 E(NCS )=0.000 E(NOE )=61.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.101 E(kin)=54.157 temperature=1.946 | | Etotal =63.968 grad(E)=0.151 E(BOND)=108.188 E(ANGL)=60.096 | | E(DIHE)=9.086 E(IMPR)=11.418 E(VDW )=68.388 E(ELEC)=117.163 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=4.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-6870.719 E(kin)=13871.169 temperature=498.557 | | Etotal =-20741.888 grad(E)=35.943 E(BOND)=5204.218 E(ANGL)=4002.989 | | E(DIHE)=2487.393 E(IMPR)=299.510 E(VDW )=1445.054 E(ELEC)=-34277.134 | | E(HARM)=0.000 E(CDIH)=25.725 E(NCS )=0.000 E(NOE )=70.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=1088.892 E(kin)=123.207 temperature=4.428 | | Etotal =1022.396 grad(E)=0.669 E(BOND)=140.390 E(ANGL)=152.372 | | E(DIHE)=26.408 E(IMPR)=24.163 E(VDW )=565.664 E(ELEC)=1320.574 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=10.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-6279.762 E(kin)=13942.920 temperature=501.135 | | Etotal =-20222.682 grad(E)=36.119 E(BOND)=5169.100 E(ANGL)=4041.380 | | E(DIHE)=2469.285 E(IMPR)=317.782 E(VDW )=1254.453 E(ELEC)=-33571.554 | | E(HARM)=0.000 E(CDIH)=34.255 E(NCS )=0.000 E(NOE )=62.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6317.036 E(kin)=13914.026 temperature=500.097 | | Etotal =-20231.061 grad(E)=36.208 E(BOND)=5219.000 E(ANGL)=4035.724 | | E(DIHE)=2472.239 E(IMPR)=313.949 E(VDW )=1240.516 E(ELEC)=-33611.343 | | E(HARM)=0.000 E(CDIH)=29.604 E(NCS )=0.000 E(NOE )=69.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.900 E(kin)=53.438 temperature=1.921 | | Etotal =58.076 grad(E)=0.111 E(BOND)=94.422 E(ANGL)=60.233 | | E(DIHE)=12.401 E(IMPR)=8.466 E(VDW )=47.848 E(ELEC)=72.042 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=6.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-6836.114 E(kin)=13873.847 temperature=498.653 | | Etotal =-20709.961 grad(E)=35.959 E(BOND)=5205.142 E(ANGL)=4005.035 | | E(DIHE)=2486.446 E(IMPR)=300.413 E(VDW )=1432.270 E(ELEC)=-34235.522 | | E(HARM)=0.000 E(CDIH)=25.968 E(NCS )=0.000 E(NOE )=70.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=1062.838 E(kin)=120.487 temperature=4.331 | | Etotal =997.729 grad(E)=0.652 E(BOND)=138.013 E(ANGL)=148.511 | | E(DIHE)=26.016 E(IMPR)=23.750 E(VDW )=550.065 E(ELEC)=1288.883 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=10.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1167557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-6339.679 E(kin)=13942.937 temperature=501.136 | | Etotal =-20282.617 grad(E)=36.204 E(BOND)=5166.745 E(ANGL)=3976.196 | | E(DIHE)=2499.515 E(IMPR)=289.278 E(VDW )=1279.166 E(ELEC)=-33589.711 | | E(HARM)=0.000 E(CDIH)=23.538 E(NCS )=0.000 E(NOE )=72.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6341.952 E(kin)=13918.911 temperature=500.272 | | Etotal =-20260.863 grad(E)=36.187 E(BOND)=5222.494 E(ANGL)=4017.827 | | E(DIHE)=2491.553 E(IMPR)=310.145 E(VDW )=1218.116 E(ELEC)=-33614.554 | | E(HARM)=0.000 E(CDIH)=29.519 E(NCS )=0.000 E(NOE )=64.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.291 E(kin)=53.366 temperature=1.918 | | Etotal =61.363 grad(E)=0.156 E(BOND)=73.194 E(ANGL)=49.282 | | E(DIHE)=13.290 E(IMPR)=7.858 E(VDW )=20.387 E(ELEC)=81.888 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=5.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-6807.046 E(kin)=13876.498 temperature=498.748 | | Etotal =-20683.544 grad(E)=35.973 E(BOND)=5206.162 E(ANGL)=4005.787 | | E(DIHE)=2486.746 E(IMPR)=300.985 E(VDW )=1419.673 E(ELEC)=-34198.994 | | E(HARM)=0.000 E(CDIH)=26.177 E(NCS )=0.000 E(NOE )=69.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=1037.690 E(kin)=118.081 temperature=4.244 | | Etotal =973.804 grad(E)=0.636 E(BOND)=135.126 E(ANGL)=144.603 | | E(DIHE)=25.473 E(IMPR)=23.233 E(VDW )=536.038 E(ELEC)=1259.064 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=10.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1171639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-6328.647 E(kin)=13954.372 temperature=501.547 | | Etotal =-20283.020 grad(E)=36.237 E(BOND)=5106.944 E(ANGL)=3999.798 | | E(DIHE)=2495.486 E(IMPR)=273.056 E(VDW )=1344.114 E(ELEC)=-33594.981 | | E(HARM)=0.000 E(CDIH)=23.044 E(NCS )=0.000 E(NOE )=69.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6366.757 E(kin)=13912.578 temperature=500.045 | | Etotal =-20279.336 grad(E)=36.114 E(BOND)=5190.398 E(ANGL)=4029.449 | | E(DIHE)=2491.807 E(IMPR)=289.416 E(VDW )=1284.344 E(ELEC)=-33664.083 | | E(HARM)=0.000 E(CDIH)=25.452 E(NCS )=0.000 E(NOE )=73.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.531 E(kin)=67.254 temperature=2.417 | | Etotal =71.758 grad(E)=0.220 E(BOND)=82.563 E(ANGL)=60.266 | | E(DIHE)=10.146 E(IMPR)=8.329 E(VDW )=34.327 E(ELEC)=65.516 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=5.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-6782.585 E(kin)=13878.502 temperature=498.820 | | Etotal =-20661.088 grad(E)=35.981 E(BOND)=5205.287 E(ANGL)=4007.102 | | E(DIHE)=2487.027 E(IMPR)=300.342 E(VDW )=1412.155 E(ELEC)=-34169.277 | | E(HARM)=0.000 E(CDIH)=26.136 E(NCS )=0.000 E(NOE )=70.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=1013.514 E(kin)=116.139 temperature=4.174 | | Etotal =951.036 grad(E)=0.621 E(BOND)=132.802 E(ANGL)=141.349 | | E(DIHE)=24.897 E(IMPR)=22.818 E(VDW )=521.919 E(ELEC)=1229.807 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=9.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-6337.155 E(kin)=13911.596 temperature=500.010 | | Etotal =-20248.751 grad(E)=36.133 E(BOND)=5200.431 E(ANGL)=3931.449 | | E(DIHE)=2489.887 E(IMPR)=289.066 E(VDW )=1224.074 E(ELEC)=-33474.175 | | E(HARM)=0.000 E(CDIH)=27.303 E(NCS )=0.000 E(NOE )=63.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6336.551 E(kin)=13910.809 temperature=499.981 | | Etotal =-20247.360 grad(E)=36.088 E(BOND)=5195.431 E(ANGL)=4026.226 | | E(DIHE)=2485.106 E(IMPR)=293.479 E(VDW )=1270.535 E(ELEC)=-33609.643 | | E(HARM)=0.000 E(CDIH)=24.585 E(NCS )=0.000 E(NOE )=66.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.614 E(kin)=65.012 temperature=2.337 | | Etotal =71.702 grad(E)=0.225 E(BOND)=78.824 E(ANGL)=67.972 | | E(DIHE)=10.410 E(IMPR)=9.345 E(VDW )=40.221 E(ELEC)=82.610 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=6.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-6759.110 E(kin)=13880.203 temperature=498.881 | | Etotal =-20639.313 grad(E)=35.986 E(BOND)=5204.768 E(ANGL)=4008.108 | | E(DIHE)=2486.926 E(IMPR)=299.981 E(VDW )=1404.701 E(ELEC)=-34139.823 | | E(HARM)=0.000 E(CDIH)=26.055 E(NCS )=0.000 E(NOE )=69.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=991.531 E(kin)=114.249 temperature=4.106 | | Etotal =930.414 grad(E)=0.607 E(BOND)=130.537 E(ANGL)=138.526 | | E(DIHE)=24.354 E(IMPR)=22.365 E(VDW )=509.066 E(ELEC)=1203.661 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=9.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-6187.788 E(kin)=13915.681 temperature=500.156 | | Etotal =-20103.469 grad(E)=36.258 E(BOND)=5189.404 E(ANGL)=3995.241 | | E(DIHE)=2474.652 E(IMPR)=307.672 E(VDW )=1237.645 E(ELEC)=-33401.386 | | E(HARM)=0.000 E(CDIH)=41.686 E(NCS )=0.000 E(NOE )=51.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6329.262 E(kin)=13893.028 temperature=499.342 | | Etotal =-20222.291 grad(E)=36.096 E(BOND)=5187.279 E(ANGL)=3997.682 | | E(DIHE)=2480.301 E(IMPR)=308.193 E(VDW )=1303.702 E(ELEC)=-33585.875 | | E(HARM)=0.000 E(CDIH)=27.617 E(NCS )=0.000 E(NOE )=58.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.029 E(kin)=78.970 temperature=2.838 | | Etotal =108.676 grad(E)=0.258 E(BOND)=98.331 E(ANGL)=70.031 | | E(DIHE)=10.260 E(IMPR)=14.925 E(VDW )=58.901 E(ELEC)=114.963 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=4.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-6737.618 E(kin)=13880.844 temperature=498.904 | | Etotal =-20618.462 grad(E)=35.992 E(BOND)=5203.893 E(ANGL)=4007.587 | | E(DIHE)=2486.595 E(IMPR)=300.392 E(VDW )=1399.651 E(ELEC)=-34112.125 | | E(HARM)=0.000 E(CDIH)=26.133 E(NCS )=0.000 E(NOE )=69.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=971.061 E(kin)=112.782 temperature=4.054 | | Etotal =911.723 grad(E)=0.595 E(BOND)=129.174 E(ANGL)=135.943 | | E(DIHE)=23.892 E(IMPR)=22.125 E(VDW )=496.839 E(ELEC)=1179.659 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=9.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-6481.565 E(kin)=13959.429 temperature=501.729 | | Etotal =-20440.994 grad(E)=35.810 E(BOND)=5131.565 E(ANGL)=3939.193 | | E(DIHE)=2466.507 E(IMPR)=296.651 E(VDW )=1248.896 E(ELEC)=-33619.637 | | E(HARM)=0.000 E(CDIH)=35.103 E(NCS )=0.000 E(NOE )=60.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6347.896 E(kin)=13947.145 temperature=501.287 | | Etotal =-20295.041 grad(E)=36.095 E(BOND)=5208.892 E(ANGL)=4029.573 | | E(DIHE)=2480.646 E(IMPR)=312.032 E(VDW )=1148.462 E(ELEC)=-33570.117 | | E(HARM)=0.000 E(CDIH)=24.353 E(NCS )=0.000 E(NOE )=71.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.257 E(kin)=56.015 temperature=2.013 | | Etotal =116.074 grad(E)=0.230 E(BOND)=74.987 E(ANGL)=52.336 | | E(DIHE)=10.354 E(IMPR)=9.322 E(VDW )=45.449 E(ELEC)=89.864 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=10.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-6719.059 E(kin)=13884.001 temperature=499.018 | | Etotal =-20603.061 grad(E)=35.997 E(BOND)=5204.131 E(ANGL)=4008.634 | | E(DIHE)=2486.312 E(IMPR)=300.946 E(VDW )=1387.690 E(ELEC)=-34086.315 | | E(HARM)=0.000 E(CDIH)=26.048 E(NCS )=0.000 E(NOE )=69.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=951.574 E(kin)=111.637 temperature=4.012 | | Etotal =892.772 grad(E)=0.583 E(BOND)=127.123 E(ANGL)=133.239 | | E(DIHE)=23.460 E(IMPR)=21.829 E(VDW )=487.908 E(ELEC)=1157.168 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-6371.786 E(kin)=13987.516 temperature=502.738 | | Etotal =-20359.302 grad(E)=35.845 E(BOND)=5155.914 E(ANGL)=3955.093 | | E(DIHE)=2471.138 E(IMPR)=295.040 E(VDW )=1219.173 E(ELEC)=-33546.519 | | E(HARM)=0.000 E(CDIH)=15.312 E(NCS )=0.000 E(NOE )=75.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6382.649 E(kin)=13899.368 temperature=499.570 | | Etotal =-20282.018 grad(E)=36.068 E(BOND)=5180.771 E(ANGL)=3999.191 | | E(DIHE)=2471.758 E(IMPR)=293.064 E(VDW )=1270.835 E(ELEC)=-33592.651 | | E(HARM)=0.000 E(CDIH)=24.030 E(NCS )=0.000 E(NOE )=70.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.949 E(kin)=59.451 temperature=2.137 | | Etotal =80.534 grad(E)=0.213 E(BOND)=74.390 E(ANGL)=61.033 | | E(DIHE)=11.616 E(IMPR)=4.987 E(VDW )=37.844 E(ELEC)=77.036 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=7.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-6703.768 E(kin)=13884.700 temperature=499.043 | | Etotal =-20588.468 grad(E)=36.000 E(BOND)=5203.070 E(ANGL)=4008.205 | | E(DIHE)=2485.650 E(IMPR)=300.588 E(VDW )=1382.378 E(ELEC)=-34063.876 | | E(HARM)=0.000 E(CDIH)=25.956 E(NCS )=0.000 E(NOE )=69.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=932.445 E(kin)=109.851 temperature=3.948 | | Etotal =874.974 grad(E)=0.572 E(BOND)=125.303 E(ANGL)=130.839 | | E(DIHE)=23.252 E(IMPR)=21.416 E(VDW )=477.379 E(ELEC)=1135.348 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=9.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-6507.014 E(kin)=14026.700 temperature=504.147 | | Etotal =-20533.714 grad(E)=35.479 E(BOND)=5142.279 E(ANGL)=3917.644 | | E(DIHE)=2443.806 E(IMPR)=299.757 E(VDW )=1225.052 E(ELEC)=-33641.157 | | E(HARM)=0.000 E(CDIH)=23.942 E(NCS )=0.000 E(NOE )=54.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6424.395 E(kin)=13926.519 temperature=500.546 | | Etotal =-20350.914 grad(E)=36.027 E(BOND)=5170.324 E(ANGL)=3975.090 | | E(DIHE)=2459.167 E(IMPR)=301.032 E(VDW )=1291.749 E(ELEC)=-33638.632 | | E(HARM)=0.000 E(CDIH)=24.665 E(NCS )=0.000 E(NOE )=65.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.749 E(kin)=69.506 temperature=2.498 | | Etotal =81.100 grad(E)=0.340 E(BOND)=79.524 E(ANGL)=72.873 | | E(DIHE)=10.921 E(IMPR)=5.950 E(VDW )=37.011 E(ELEC)=55.619 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-6691.621 E(kin)=13886.518 temperature=499.108 | | Etotal =-20578.139 grad(E)=36.001 E(BOND)=5201.646 E(ANGL)=4006.765 | | E(DIHE)=2484.499 E(IMPR)=300.607 E(VDW )=1378.438 E(ELEC)=-34045.387 | | E(HARM)=0.000 E(CDIH)=25.900 E(NCS )=0.000 E(NOE )=69.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=913.744 E(kin)=108.744 temperature=3.908 | | Etotal =857.278 grad(E)=0.564 E(BOND)=123.846 E(ANGL)=129.039 | | E(DIHE)=23.484 E(IMPR)=20.983 E(VDW )=467.315 E(ELEC)=1113.834 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=9.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1185276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-6440.060 E(kin)=13929.602 temperature=500.657 | | Etotal =-20369.662 grad(E)=35.957 E(BOND)=5173.083 E(ANGL)=3966.600 | | E(DIHE)=2441.339 E(IMPR)=296.461 E(VDW )=1259.477 E(ELEC)=-33608.610 | | E(HARM)=0.000 E(CDIH)=25.562 E(NCS )=0.000 E(NOE )=76.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6460.402 E(kin)=13903.260 temperature=499.710 | | Etotal =-20363.662 grad(E)=35.937 E(BOND)=5174.383 E(ANGL)=3964.885 | | E(DIHE)=2450.302 E(IMPR)=302.794 E(VDW )=1239.110 E(ELEC)=-33595.433 | | E(HARM)=0.000 E(CDIH)=25.999 E(NCS )=0.000 E(NOE )=74.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.562 E(kin)=59.008 temperature=2.121 | | Etotal =65.759 grad(E)=0.302 E(BOND)=70.410 E(ANGL)=72.271 | | E(DIHE)=10.837 E(IMPR)=6.966 E(VDW )=39.336 E(ELEC)=71.557 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=7.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-6681.987 E(kin)=13887.216 temperature=499.133 | | Etotal =-20569.203 grad(E)=35.998 E(BOND)=5200.510 E(ANGL)=4005.020 | | E(DIHE)=2483.074 E(IMPR)=300.698 E(VDW )=1372.632 E(ELEC)=-34026.639 | | E(HARM)=0.000 E(CDIH)=25.904 E(NCS )=0.000 E(NOE )=69.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=895.711 E(kin)=107.186 temperature=3.852 | | Etotal =840.429 grad(E)=0.555 E(BOND)=122.209 E(ANGL)=127.456 | | E(DIHE)=24.086 E(IMPR)=20.595 E(VDW )=458.393 E(ELEC)=1094.180 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=9.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-6483.599 E(kin)=13849.115 temperature=497.764 | | Etotal =-20332.714 grad(E)=36.061 E(BOND)=5166.573 E(ANGL)=4035.183 | | E(DIHE)=2449.045 E(IMPR)=312.720 E(VDW )=1251.810 E(ELEC)=-33647.463 | | E(HARM)=0.000 E(CDIH)=24.320 E(NCS )=0.000 E(NOE )=75.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6475.343 E(kin)=13916.726 temperature=500.194 | | Etotal =-20392.069 grad(E)=35.948 E(BOND)=5163.868 E(ANGL)=3985.515 | | E(DIHE)=2439.935 E(IMPR)=302.830 E(VDW )=1259.978 E(ELEC)=-33636.764 | | E(HARM)=0.000 E(CDIH)=24.118 E(NCS )=0.000 E(NOE )=68.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.335 E(kin)=51.765 temperature=1.861 | | Etotal =55.278 grad(E)=0.237 E(BOND)=82.849 E(ANGL)=64.034 | | E(DIHE)=6.833 E(IMPR)=11.503 E(VDW )=24.975 E(ELEC)=68.454 | | E(HARM)=0.000 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=11.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-6673.721 E(kin)=13888.396 temperature=499.176 | | Etotal =-20562.117 grad(E)=35.996 E(BOND)=5199.044 E(ANGL)=4004.240 | | E(DIHE)=2481.348 E(IMPR)=300.784 E(VDW )=1368.126 E(ELEC)=-34011.044 | | E(HARM)=0.000 E(CDIH)=25.833 E(NCS )=0.000 E(NOE )=69.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=878.557 E(kin)=105.688 temperature=3.799 | | Etotal =824.254 grad(E)=0.546 E(BOND)=121.094 E(ANGL)=125.594 | | E(DIHE)=25.105 E(IMPR)=20.313 E(VDW )=449.701 E(ELEC)=1074.879 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=9.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-6425.314 E(kin)=13855.763 temperature=498.003 | | Etotal =-20281.076 grad(E)=35.921 E(BOND)=5261.891 E(ANGL)=3867.151 | | E(DIHE)=2450.258 E(IMPR)=317.614 E(VDW )=1335.866 E(ELEC)=-33600.224 | | E(HARM)=0.000 E(CDIH)=26.839 E(NCS )=0.000 E(NOE )=59.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6465.630 E(kin)=13902.682 temperature=499.689 | | Etotal =-20368.312 grad(E)=35.960 E(BOND)=5162.447 E(ANGL)=3961.055 | | E(DIHE)=2458.983 E(IMPR)=309.147 E(VDW )=1300.678 E(ELEC)=-33646.030 | | E(HARM)=0.000 E(CDIH)=24.766 E(NCS )=0.000 E(NOE )=60.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.331 E(kin)=61.120 temperature=2.197 | | Etotal =66.424 grad(E)=0.163 E(BOND)=88.517 E(ANGL)=60.736 | | E(DIHE)=6.494 E(IMPR)=9.219 E(VDW )=30.295 E(ELEC)=55.415 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=10.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-6665.718 E(kin)=13888.945 temperature=499.195 | | Etotal =-20554.663 grad(E)=35.995 E(BOND)=5197.637 E(ANGL)=4002.579 | | E(DIHE)=2480.488 E(IMPR)=301.105 E(VDW )=1365.532 E(ELEC)=-33997.005 | | E(HARM)=0.000 E(CDIH)=25.792 E(NCS )=0.000 E(NOE )=69.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=862.445 E(kin)=104.363 temperature=3.751 | | Etotal =809.211 grad(E)=0.537 E(BOND)=120.211 E(ANGL)=124.008 | | E(DIHE)=25.023 E(IMPR)=20.065 E(VDW )=441.199 E(ELEC)=1056.397 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=9.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1187196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-6281.162 E(kin)=13978.214 temperature=502.404 | | Etotal =-20259.376 grad(E)=35.683 E(BOND)=5228.815 E(ANGL)=3878.291 | | E(DIHE)=2457.272 E(IMPR)=300.448 E(VDW )=1170.165 E(ELEC)=-33404.897 | | E(HARM)=0.000 E(CDIH)=32.164 E(NCS )=0.000 E(NOE )=78.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6356.536 E(kin)=13895.267 temperature=499.423 | | Etotal =-20251.803 grad(E)=36.024 E(BOND)=5165.467 E(ANGL)=3952.305 | | E(DIHE)=2451.995 E(IMPR)=310.659 E(VDW )=1195.227 E(ELEC)=-33413.601 | | E(HARM)=0.000 E(CDIH)=25.715 E(NCS )=0.000 E(NOE )=60.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.852 E(kin)=62.767 temperature=2.256 | | Etotal =73.689 grad(E)=0.231 E(BOND)=91.146 E(ANGL)=61.656 | | E(DIHE)=11.315 E(IMPR)=8.240 E(VDW )=48.341 E(ELEC)=81.716 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=6.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-6654.267 E(kin)=13889.180 temperature=499.204 | | Etotal =-20543.446 grad(E)=35.996 E(BOND)=5196.445 E(ANGL)=4000.717 | | E(DIHE)=2479.433 E(IMPR)=301.459 E(VDW )=1359.224 E(ELEC)=-33975.398 | | E(HARM)=0.000 E(CDIH)=25.789 E(NCS )=0.000 E(NOE )=68.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=848.362 E(kin)=103.129 temperature=3.707 | | Etotal =796.268 grad(E)=0.529 E(BOND)=119.415 E(ANGL)=122.635 | | E(DIHE)=25.232 E(IMPR)=19.836 E(VDW )=434.244 E(ELEC)=1042.606 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=9.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1187459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-6154.222 E(kin)=13767.862 temperature=494.843 | | Etotal =-19922.084 grad(E)=36.505 E(BOND)=5377.955 E(ANGL)=4073.935 | | E(DIHE)=2450.295 E(IMPR)=299.781 E(VDW )=1296.129 E(ELEC)=-33510.312 | | E(HARM)=0.000 E(CDIH)=26.681 E(NCS )=0.000 E(NOE )=63.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6250.539 E(kin)=13893.810 temperature=499.370 | | Etotal =-20144.349 grad(E)=36.124 E(BOND)=5184.325 E(ANGL)=3997.305 | | E(DIHE)=2458.508 E(IMPR)=306.241 E(VDW )=1178.699 E(ELEC)=-33364.415 | | E(HARM)=0.000 E(CDIH)=25.296 E(NCS )=0.000 E(NOE )=69.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.693 E(kin)=86.509 temperature=3.109 | | Etotal =101.900 grad(E)=0.368 E(BOND)=73.313 E(ANGL)=65.579 | | E(DIHE)=10.146 E(IMPR)=8.463 E(VDW )=65.314 E(ELEC)=67.808 | | E(HARM)=0.000 E(CDIH)=6.872 E(NCS )=0.000 E(NOE )=5.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-6639.848 E(kin)=13889.345 temperature=499.210 | | Etotal =-20529.193 grad(E)=36.001 E(BOND)=5196.012 E(ANGL)=4000.595 | | E(DIHE)=2478.686 E(IMPR)=301.630 E(VDW )=1352.777 E(ELEC)=-33953.577 | | E(HARM)=0.000 E(CDIH)=25.771 E(NCS )=0.000 E(NOE )=68.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=836.461 E(kin)=102.585 temperature=3.687 | | Etotal =785.656 grad(E)=0.524 E(BOND)=118.100 E(ANGL)=121.063 | | E(DIHE)=25.153 E(IMPR)=19.565 E(VDW )=427.911 E(ELEC)=1030.158 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=9.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1187788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-6285.460 E(kin)=13848.428 temperature=497.739 | | Etotal =-20133.887 grad(E)=36.332 E(BOND)=5279.577 E(ANGL)=3929.946 | | E(DIHE)=2439.850 E(IMPR)=302.527 E(VDW )=1281.816 E(ELEC)=-33458.834 | | E(HARM)=0.000 E(CDIH)=31.905 E(NCS )=0.000 E(NOE )=59.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6280.759 E(kin)=13930.966 temperature=500.706 | | Etotal =-20211.725 grad(E)=36.071 E(BOND)=5173.945 E(ANGL)=3955.117 | | E(DIHE)=2434.258 E(IMPR)=298.832 E(VDW )=1284.952 E(ELEC)=-33447.897 | | E(HARM)=0.000 E(CDIH)=23.237 E(NCS )=0.000 E(NOE )=65.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.674 E(kin)=72.493 temperature=2.606 | | Etotal =74.410 grad(E)=0.312 E(BOND)=63.061 E(ANGL)=58.408 | | E(DIHE)=6.418 E(IMPR)=6.593 E(VDW )=28.956 E(ELEC)=63.358 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=11.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-6627.466 E(kin)=13890.780 temperature=499.261 | | Etotal =-20518.246 grad(E)=36.003 E(BOND)=5195.251 E(ANGL)=3999.027 | | E(DIHE)=2477.154 E(IMPR)=301.533 E(VDW )=1350.438 E(ELEC)=-33936.140 | | E(HARM)=0.000 E(CDIH)=25.684 E(NCS )=0.000 E(NOE )=68.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=824.588 E(kin)=101.979 temperature=3.665 | | Etotal =774.285 grad(E)=0.518 E(BOND)=116.705 E(ANGL)=119.739 | | E(DIHE)=26.038 E(IMPR)=19.270 E(VDW )=420.685 E(ELEC)=1016.506 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1188546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-6246.293 E(kin)=13852.000 temperature=497.868 | | Etotal =-20098.293 grad(E)=36.117 E(BOND)=5199.992 E(ANGL)=3976.193 | | E(DIHE)=2431.920 E(IMPR)=287.157 E(VDW )=1115.347 E(ELEC)=-33191.467 | | E(HARM)=0.000 E(CDIH)=23.252 E(NCS )=0.000 E(NOE )=59.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6257.327 E(kin)=13904.975 temperature=499.772 | | Etotal =-20162.302 grad(E)=36.043 E(BOND)=5171.153 E(ANGL)=3930.569 | | E(DIHE)=2418.189 E(IMPR)=294.332 E(VDW )=1188.457 E(ELEC)=-33256.785 | | E(HARM)=0.000 E(CDIH)=23.281 E(NCS )=0.000 E(NOE )=68.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.700 E(kin)=48.535 temperature=1.744 | | Etotal =51.056 grad(E)=0.176 E(BOND)=58.618 E(ANGL)=43.918 | | E(DIHE)=14.481 E(IMPR)=4.645 E(VDW )=55.782 E(ELEC)=60.044 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=5.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-6615.128 E(kin)=13891.253 temperature=499.278 | | Etotal =-20506.381 grad(E)=36.004 E(BOND)=5194.448 E(ANGL)=3996.745 | | E(DIHE)=2475.188 E(IMPR)=301.293 E(VDW )=1345.039 E(ELEC)=-33913.494 | | E(HARM)=0.000 E(CDIH)=25.604 E(NCS )=0.000 E(NOE )=68.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=813.456 E(kin)=100.688 temperature=3.619 | | Etotal =764.004 grad(E)=0.511 E(BOND)=115.323 E(ANGL)=118.637 | | E(DIHE)=27.828 E(IMPR)=19.009 E(VDW )=414.760 E(ELEC)=1006.893 | | E(HARM)=0.000 E(CDIH)=6.682 E(NCS )=0.000 E(NOE )=9.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1188417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-6193.772 E(kin)=13824.300 temperature=496.872 | | Etotal =-20018.073 grad(E)=36.429 E(BOND)=5183.478 E(ANGL)=3976.409 | | E(DIHE)=2458.011 E(IMPR)=291.350 E(VDW )=1185.236 E(ELEC)=-33199.289 | | E(HARM)=0.000 E(CDIH)=15.902 E(NCS )=0.000 E(NOE )=70.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6140.308 E(kin)=13906.749 temperature=499.835 | | Etotal =-20047.058 grad(E)=36.077 E(BOND)=5159.881 E(ANGL)=3950.272 | | E(DIHE)=2429.234 E(IMPR)=291.248 E(VDW )=1175.014 E(ELEC)=-33145.173 | | E(HARM)=0.000 E(CDIH)=24.799 E(NCS )=0.000 E(NOE )=67.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.219 E(kin)=58.479 temperature=2.102 | | Etotal =67.387 grad(E)=0.175 E(BOND)=76.959 E(ANGL)=58.672 | | E(DIHE)=11.356 E(IMPR)=6.626 E(VDW )=49.775 E(ELEC)=91.072 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-6599.811 E(kin)=13891.753 temperature=499.296 | | Etotal =-20491.564 grad(E)=36.007 E(BOND)=5193.333 E(ANGL)=3995.246 | | E(DIHE)=2473.706 E(IMPR)=300.969 E(VDW )=1339.554 E(ELEC)=-33888.710 | | E(HARM)=0.000 E(CDIH)=25.578 E(NCS )=0.000 E(NOE )=68.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=804.660 E(kin)=99.644 temperature=3.581 | | Etotal =756.046 grad(E)=0.504 E(BOND)=114.449 E(ANGL)=117.470 | | E(DIHE)=28.627 E(IMPR)=18.822 E(VDW )=409.218 E(ELEC)=999.912 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=9.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1187352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-6195.886 E(kin)=13929.359 temperature=500.648 | | Etotal =-20125.245 grad(E)=35.967 E(BOND)=5091.778 E(ANGL)=4052.337 | | E(DIHE)=2484.201 E(IMPR)=298.168 E(VDW )=1028.563 E(ELEC)=-33166.658 | | E(HARM)=0.000 E(CDIH)=23.422 E(NCS )=0.000 E(NOE )=62.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6179.388 E(kin)=13912.550 temperature=500.044 | | Etotal =-20091.939 grad(E)=36.009 E(BOND)=5145.728 E(ANGL)=3939.468 | | E(DIHE)=2459.613 E(IMPR)=299.664 E(VDW )=1172.584 E(ELEC)=-33199.596 | | E(HARM)=0.000 E(CDIH)=25.807 E(NCS )=0.000 E(NOE )=64.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.391 E(kin)=69.521 temperature=2.499 | | Etotal =74.228 grad(E)=0.320 E(BOND)=96.432 E(ANGL)=68.699 | | E(DIHE)=10.457 E(IMPR)=5.221 E(VDW )=64.310 E(ELEC)=67.633 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=5.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-6586.673 E(kin)=13892.403 temperature=499.320 | | Etotal =-20479.076 grad(E)=36.007 E(BOND)=5191.845 E(ANGL)=3993.503 | | E(DIHE)=2473.265 E(IMPR)=300.928 E(VDW )=1334.336 E(ELEC)=-33867.175 | | E(HARM)=0.000 E(CDIH)=25.585 E(NCS )=0.000 E(NOE )=68.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=795.364 E(kin)=98.908 temperature=3.555 | | Etotal =747.496 grad(E)=0.499 E(BOND)=114.230 E(ANGL)=116.660 | | E(DIHE)=28.343 E(IMPR)=18.550 E(VDW )=403.980 E(ELEC)=991.513 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=9.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1185384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-6217.518 E(kin)=14026.313 temperature=504.133 | | Etotal =-20243.831 grad(E)=35.674 E(BOND)=5146.930 E(ANGL)=3898.304 | | E(DIHE)=2452.493 E(IMPR)=308.287 E(VDW )=1112.470 E(ELEC)=-33239.453 | | E(HARM)=0.000 E(CDIH)=22.466 E(NCS )=0.000 E(NOE )=54.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6134.590 E(kin)=13916.366 temperature=500.181 | | Etotal =-20050.956 grad(E)=35.981 E(BOND)=5138.905 E(ANGL)=3941.911 | | E(DIHE)=2461.017 E(IMPR)=313.621 E(VDW )=1089.387 E(ELEC)=-33084.174 | | E(HARM)=0.000 E(CDIH)=25.270 E(NCS )=0.000 E(NOE )=63.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.603 E(kin)=83.865 temperature=3.014 | | Etotal =103.346 grad(E)=0.321 E(BOND)=81.865 E(ANGL)=75.445 | | E(DIHE)=13.208 E(IMPR)=11.385 E(VDW )=41.019 E(ELEC)=83.885 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-6572.973 E(kin)=13893.129 temperature=499.346 | | Etotal =-20466.102 grad(E)=36.006 E(BOND)=5190.241 E(ANGL)=3991.939 | | E(DIHE)=2472.894 E(IMPR)=301.313 E(VDW )=1326.914 E(ELEC)=-33843.448 | | E(HARM)=0.000 E(CDIH)=25.576 E(NCS )=0.000 E(NOE )=68.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=787.106 E(kin)=98.571 temperature=3.543 | | Etotal =739.951 grad(E)=0.495 E(BOND)=113.748 E(ANGL)=115.965 | | E(DIHE)=28.083 E(IMPR)=18.502 E(VDW )=400.085 E(ELEC)=985.666 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=9.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-6166.740 E(kin)=14002.124 temperature=503.263 | | Etotal =-20168.864 grad(E)=35.342 E(BOND)=5045.105 E(ANGL)=3999.291 | | E(DIHE)=2475.299 E(IMPR)=331.347 E(VDW )=1195.603 E(ELEC)=-33298.737 | | E(HARM)=0.000 E(CDIH)=27.261 E(NCS )=0.000 E(NOE )=55.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6166.968 E(kin)=13901.278 temperature=499.639 | | Etotal =-20068.246 grad(E)=35.929 E(BOND)=5125.596 E(ANGL)=3992.486 | | E(DIHE)=2449.468 E(IMPR)=320.571 E(VDW )=1133.628 E(ELEC)=-33181.993 | | E(HARM)=0.000 E(CDIH)=23.902 E(NCS )=0.000 E(NOE )=68.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.133 E(kin)=85.749 temperature=3.082 | | Etotal =86.476 grad(E)=0.304 E(BOND)=110.772 E(ANGL)=70.309 | | E(DIHE)=12.180 E(IMPR)=11.239 E(VDW )=30.236 E(ELEC)=63.235 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=14.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-6561.032 E(kin)=13893.369 temperature=499.354 | | Etotal =-20454.401 grad(E)=36.004 E(BOND)=5188.340 E(ANGL)=3991.955 | | E(DIHE)=2472.205 E(IMPR)=301.880 E(VDW )=1321.229 E(ELEC)=-33823.993 | | E(HARM)=0.000 E(CDIH)=25.526 E(NCS )=0.000 E(NOE )=68.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=778.493 E(kin)=98.228 temperature=3.530 | | Etotal =732.231 grad(E)=0.490 E(BOND)=114.185 E(ANGL)=114.882 | | E(DIHE)=28.027 E(IMPR)=18.616 E(VDW )=395.542 E(ELEC)=977.532 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=9.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-6074.578 E(kin)=13792.922 temperature=495.744 | | Etotal =-19867.500 grad(E)=36.293 E(BOND)=5208.605 E(ANGL)=3897.185 | | E(DIHE)=2463.464 E(IMPR)=293.720 E(VDW )=1163.675 E(ELEC)=-32983.233 | | E(HARM)=0.000 E(CDIH)=18.933 E(NCS )=0.000 E(NOE )=70.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6115.642 E(kin)=13899.259 temperature=499.566 | | Etotal =-20014.901 grad(E)=36.001 E(BOND)=5136.503 E(ANGL)=3938.359 | | E(DIHE)=2485.292 E(IMPR)=298.960 E(VDW )=1209.424 E(ELEC)=-33173.696 | | E(HARM)=0.000 E(CDIH)=24.902 E(NCS )=0.000 E(NOE )=65.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.543 E(kin)=72.059 temperature=2.590 | | Etotal =76.188 grad(E)=0.275 E(BOND)=85.849 E(ANGL)=68.197 | | E(DIHE)=8.997 E(IMPR)=20.285 E(VDW )=54.471 E(ELEC)=115.842 | | E(HARM)=0.000 E(CDIH)=7.849 E(NCS )=0.000 E(NOE )=4.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-6548.306 E(kin)=13893.537 temperature=499.360 | | Etotal =-20441.844 grad(E)=36.004 E(BOND)=5186.859 E(ANGL)=3990.424 | | E(DIHE)=2472.579 E(IMPR)=301.796 E(VDW )=1318.034 E(ELEC)=-33805.413 | | E(HARM)=0.000 E(CDIH)=25.509 E(NCS )=0.000 E(NOE )=68.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=770.877 E(kin)=97.582 temperature=3.507 | | Etotal =725.514 grad(E)=0.485 E(BOND)=113.802 E(ANGL)=114.164 | | E(DIHE)=27.751 E(IMPR)=18.672 E(VDW )=390.404 E(ELEC)=969.736 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=9.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-6060.828 E(kin)=14032.024 temperature=504.338 | | Etotal =-20092.852 grad(E)=35.995 E(BOND)=4943.648 E(ANGL)=3948.280 | | E(DIHE)=2456.238 E(IMPR)=313.074 E(VDW )=1100.270 E(ELEC)=-32958.146 | | E(HARM)=0.000 E(CDIH)=24.585 E(NCS )=0.000 E(NOE )=79.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6088.706 E(kin)=13915.311 temperature=500.143 | | Etotal =-20004.016 grad(E)=36.002 E(BOND)=5135.562 E(ANGL)=3915.200 | | E(DIHE)=2463.756 E(IMPR)=301.048 E(VDW )=1153.713 E(ELEC)=-33060.232 | | E(HARM)=0.000 E(CDIH)=22.482 E(NCS )=0.000 E(NOE )=64.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.692 E(kin)=62.901 temperature=2.261 | | Etotal =66.368 grad(E)=0.191 E(BOND)=110.858 E(ANGL)=47.933 | | E(DIHE)=5.864 E(IMPR)=9.423 E(VDW )=33.434 E(ELEC)=94.457 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-6535.540 E(kin)=13894.142 temperature=499.382 | | Etotal =-20429.682 grad(E)=36.004 E(BOND)=5185.434 E(ANGL)=3988.335 | | E(DIHE)=2472.334 E(IMPR)=301.775 E(VDW )=1313.470 E(ELEC)=-33784.714 | | E(HARM)=0.000 E(CDIH)=25.424 E(NCS )=0.000 E(NOE )=68.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=763.856 E(kin)=96.853 temperature=3.481 | | Etotal =719.061 grad(E)=0.480 E(BOND)=114.033 E(ANGL)=113.525 | | E(DIHE)=27.419 E(IMPR)=18.478 E(VDW )=385.930 E(ELEC)=964.111 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=9.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-5974.989 E(kin)=13804.966 temperature=496.177 | | Etotal =-19779.955 grad(E)=36.160 E(BOND)=5065.055 E(ANGL)=4008.516 | | E(DIHE)=2458.880 E(IMPR)=320.588 E(VDW )=1020.726 E(ELEC)=-32737.144 | | E(HARM)=0.000 E(CDIH)=21.007 E(NCS )=0.000 E(NOE )=62.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6082.124 E(kin)=13895.205 temperature=499.420 | | Etotal =-19977.330 grad(E)=35.998 E(BOND)=5113.161 E(ANGL)=3977.029 | | E(DIHE)=2463.937 E(IMPR)=320.112 E(VDW )=1091.112 E(ELEC)=-33037.063 | | E(HARM)=0.000 E(CDIH)=26.025 E(NCS )=0.000 E(NOE )=68.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.210 E(kin)=66.915 temperature=2.405 | | Etotal =82.529 grad(E)=0.147 E(BOND)=73.896 E(ANGL)=65.068 | | E(DIHE)=7.650 E(IMPR)=4.591 E(VDW )=41.581 E(ELEC)=102.481 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-6523.285 E(kin)=13894.171 temperature=499.383 | | Etotal =-20417.456 grad(E)=36.003 E(BOND)=5183.481 E(ANGL)=3988.029 | | E(DIHE)=2472.107 E(IMPR)=302.271 E(VDW )=1307.460 E(ELEC)=-33764.507 | | E(HARM)=0.000 E(CDIH)=25.441 E(NCS )=0.000 E(NOE )=68.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=757.063 E(kin)=96.167 temperature=3.456 | | Etotal =713.189 grad(E)=0.474 E(BOND)=113.741 E(ANGL)=112.505 | | E(DIHE)=27.109 E(IMPR)=18.483 E(VDW )=382.444 E(ELEC)=958.839 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=9.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-6026.344 E(kin)=13969.522 temperature=502.091 | | Etotal =-19995.866 grad(E)=35.930 E(BOND)=4974.184 E(ANGL)=3983.754 | | E(DIHE)=2489.784 E(IMPR)=321.365 E(VDW )=941.146 E(ELEC)=-32786.390 | | E(HARM)=0.000 E(CDIH)=15.125 E(NCS )=0.000 E(NOE )=65.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5979.822 E(kin)=13921.368 temperature=500.361 | | Etotal =-19901.190 grad(E)=36.037 E(BOND)=5112.569 E(ANGL)=3942.574 | | E(DIHE)=2478.518 E(IMPR)=326.559 E(VDW )=1041.328 E(ELEC)=-32886.885 | | E(HARM)=0.000 E(CDIH)=20.853 E(NCS )=0.000 E(NOE )=63.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.241 E(kin)=55.663 temperature=2.001 | | Etotal =65.423 grad(E)=0.143 E(BOND)=69.544 E(ANGL)=51.513 | | E(DIHE)=18.043 E(IMPR)=5.208 E(VDW )=38.966 E(ELEC)=62.447 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=6.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-6508.984 E(kin)=13894.887 temperature=499.409 | | Etotal =-20403.870 grad(E)=36.004 E(BOND)=5181.614 E(ANGL)=3986.833 | | E(DIHE)=2472.276 E(IMPR)=302.910 E(VDW )=1300.457 E(ELEC)=-33741.412 | | E(HARM)=0.000 E(CDIH)=25.320 E(NCS )=0.000 E(NOE )=68.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=752.106 E(kin)=95.421 temperature=3.430 | | Etotal =708.658 grad(E)=0.468 E(BOND)=113.370 E(ANGL)=111.566 | | E(DIHE)=26.929 E(IMPR)=18.667 E(VDW )=379.827 E(ELEC)=956.565 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=9.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-6057.824 E(kin)=13883.955 temperature=499.016 | | Etotal =-19941.778 grad(E)=36.089 E(BOND)=5011.226 E(ANGL)=4053.140 | | E(DIHE)=2477.615 E(IMPR)=319.317 E(VDW )=1111.341 E(ELEC)=-33006.440 | | E(HARM)=0.000 E(CDIH)=22.675 E(NCS )=0.000 E(NOE )=69.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6084.766 E(kin)=13913.351 temperature=500.073 | | Etotal =-19998.117 grad(E)=35.966 E(BOND)=5099.309 E(ANGL)=3943.489 | | E(DIHE)=2470.902 E(IMPR)=314.773 E(VDW )=1085.979 E(ELEC)=-33001.164 | | E(HARM)=0.000 E(CDIH)=24.737 E(NCS )=0.000 E(NOE )=63.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.927 E(kin)=66.476 temperature=2.389 | | Etotal =72.418 grad(E)=0.103 E(BOND)=63.738 E(ANGL)=52.199 | | E(DIHE)=10.411 E(IMPR)=8.039 E(VDW )=57.611 E(ELEC)=96.230 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=6.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-6498.106 E(kin)=13895.360 temperature=499.426 | | Etotal =-20393.466 grad(E)=36.003 E(BOND)=5179.504 E(ANGL)=3985.721 | | E(DIHE)=2472.240 E(IMPR)=303.214 E(VDW )=1294.957 E(ELEC)=-33722.431 | | E(HARM)=0.000 E(CDIH)=25.305 E(NCS )=0.000 E(NOE )=68.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=745.460 E(kin)=94.834 temperature=3.409 | | Etotal =702.543 grad(E)=0.462 E(BOND)=113.122 E(ANGL)=110.656 | | E(DIHE)=26.635 E(IMPR)=18.566 E(VDW )=376.569 E(ELEC)=951.568 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=9.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-6115.232 E(kin)=13974.268 temperature=502.262 | | Etotal =-20089.500 grad(E)=35.907 E(BOND)=5024.623 E(ANGL)=3977.585 | | E(DIHE)=2489.844 E(IMPR)=307.811 E(VDW )=1066.822 E(ELEC)=-33044.372 | | E(HARM)=0.000 E(CDIH)=20.882 E(NCS )=0.000 E(NOE )=67.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6066.606 E(kin)=13920.504 temperature=500.330 | | Etotal =-19987.110 grad(E)=35.983 E(BOND)=5090.500 E(ANGL)=3986.799 | | E(DIHE)=2468.462 E(IMPR)=314.536 E(VDW )=1123.597 E(ELEC)=-33064.591 | | E(HARM)=0.000 E(CDIH)=24.352 E(NCS )=0.000 E(NOE )=69.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.416 E(kin)=56.028 temperature=2.014 | | Etotal =58.534 grad(E)=0.106 E(BOND)=85.656 E(ANGL)=68.202 | | E(DIHE)=10.089 E(IMPR)=11.107 E(VDW )=30.336 E(ELEC)=54.833 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=7.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-6487.319 E(kin)=13895.989 temperature=499.449 | | Etotal =-20383.307 grad(E)=36.003 E(BOND)=5177.279 E(ANGL)=3985.748 | | E(DIHE)=2472.146 E(IMPR)=303.497 E(VDW )=1290.673 E(ELEC)=-33705.985 | | E(HARM)=0.000 E(CDIH)=25.281 E(NCS )=0.000 E(NOE )=68.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=739.167 E(kin)=94.141 temperature=3.384 | | Etotal =696.662 grad(E)=0.457 E(BOND)=113.372 E(ANGL)=109.795 | | E(DIHE)=26.355 E(IMPR)=18.501 E(VDW )=372.824 E(ELEC)=945.234 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=9.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9334 SELRPN: 0 atoms have been selected out of 9334 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.05351 0.07650 -0.03697 ang. mom. [amu A/ps] : 208062.29736 295931.30327 -15170.06823 kin. ener. [Kcal/mol] : 5.62292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 1180450 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2165.119 E(kin)=13935.924 temperature=500.884 | | Etotal =-16101.043 grad(E)=44.938 E(BOND)=7135.868 E(ANGL)=4071.776 | | E(DIHE)=4149.740 E(IMPR)=430.935 E(VDW )=1066.822 E(ELEC)=-33044.372 | | E(HARM)=0.000 E(CDIH)=20.882 E(NCS )=0.000 E(NOE )=67.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4318.579 E(kin)=13892.246 temperature=499.314 | | Etotal =-18210.825 grad(E)=39.639 E(BOND)=5313.229 E(ANGL)=3896.727 | | E(DIHE)=3959.305 E(IMPR)=393.695 E(VDW )=1163.168 E(ELEC)=-33034.630 | | E(HARM)=0.000 E(CDIH)=25.411 E(NCS )=0.000 E(NOE )=72.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3854.019 E(kin)=14158.530 temperature=508.885 | | Etotal =-18012.549 grad(E)=39.621 E(BOND)=5393.045 E(ANGL)=3916.109 | | E(DIHE)=3996.259 E(IMPR)=402.100 E(VDW )=1150.009 E(ELEC)=-32975.682 | | E(HARM)=0.000 E(CDIH)=29.386 E(NCS )=0.000 E(NOE )=76.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=475.336 E(kin)=417.763 temperature=15.015 | | Etotal =318.663 grad(E)=1.183 E(BOND)=238.342 E(ANGL)=103.029 | | E(DIHE)=50.630 E(IMPR)=14.284 E(VDW )=34.841 E(ELEC)=78.237 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=8.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4215.874 E(kin)=13936.265 temperature=500.896 | | Etotal =-18152.139 grad(E)=39.043 E(BOND)=5155.622 E(ANGL)=3885.898 | | E(DIHE)=3965.373 E(IMPR)=407.863 E(VDW )=1050.712 E(ELEC)=-32730.491 | | E(HARM)=0.000 E(CDIH)=31.019 E(NCS )=0.000 E(NOE )=81.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4306.466 E(kin)=13898.534 temperature=499.540 | | Etotal =-18205.001 grad(E)=39.195 E(BOND)=5288.199 E(ANGL)=3830.278 | | E(DIHE)=3951.636 E(IMPR)=389.854 E(VDW )=1114.014 E(ELEC)=-32888.950 | | E(HARM)=0.000 E(CDIH)=31.377 E(NCS )=0.000 E(NOE )=78.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.382 E(kin)=121.015 temperature=4.350 | | Etotal =124.178 grad(E)=0.230 E(BOND)=105.559 E(ANGL)=62.954 | | E(DIHE)=12.866 E(IMPR)=10.797 E(VDW )=40.684 E(ELEC)=103.732 | | E(HARM)=0.000 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=8.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4080.243 E(kin)=14028.532 temperature=504.212 | | Etotal =-18108.775 grad(E)=39.408 E(BOND)=5340.622 E(ANGL)=3873.194 | | E(DIHE)=3973.947 E(IMPR)=395.977 E(VDW )=1132.011 E(ELEC)=-32932.316 | | E(HARM)=0.000 E(CDIH)=30.381 E(NCS )=0.000 E(NOE )=77.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=406.479 E(kin)=333.893 temperature=12.001 | | Etotal =260.274 grad(E)=0.878 E(BOND)=191.632 E(ANGL)=95.555 | | E(DIHE)=43.154 E(IMPR)=14.064 E(VDW )=41.934 E(ELEC)=101.594 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=8.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4280.944 E(kin)=13958.137 temperature=501.682 | | Etotal =-18239.081 grad(E)=39.163 E(BOND)=5109.770 E(ANGL)=3941.257 | | E(DIHE)=3920.685 E(IMPR)=378.003 E(VDW )=1182.033 E(ELEC)=-32875.783 | | E(HARM)=0.000 E(CDIH)=38.964 E(NCS )=0.000 E(NOE )=65.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4259.443 E(kin)=13922.814 temperature=500.413 | | Etotal =-18182.257 grad(E)=39.057 E(BOND)=5267.591 E(ANGL)=3840.518 | | E(DIHE)=3928.631 E(IMPR)=385.355 E(VDW )=1061.642 E(ELEC)=-32764.211 | | E(HARM)=0.000 E(CDIH)=28.217 E(NCS )=0.000 E(NOE )=70.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.964 E(kin)=102.303 temperature=3.677 | | Etotal =101.848 grad(E)=0.262 E(BOND)=92.459 E(ANGL)=71.041 | | E(DIHE)=12.370 E(IMPR)=11.298 E(VDW )=56.569 E(ELEC)=80.688 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=7.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4139.976 E(kin)=13993.293 temperature=502.946 | | Etotal =-18133.269 grad(E)=39.291 E(BOND)=5316.278 E(ANGL)=3862.302 | | E(DIHE)=3958.842 E(IMPR)=392.436 E(VDW )=1108.555 E(ELEC)=-32876.281 | | E(HARM)=0.000 E(CDIH)=29.660 E(NCS )=0.000 E(NOE )=74.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=343.135 E(kin)=283.365 temperature=10.185 | | Etotal =223.202 grad(E)=0.751 E(BOND)=168.869 E(ANGL)=89.480 | | E(DIHE)=41.819 E(IMPR)=14.124 E(VDW )=57.788 E(ELEC)=123.818 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=9.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1177501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4371.411 E(kin)=13963.210 temperature=501.865 | | Etotal =-18334.621 grad(E)=38.709 E(BOND)=5157.384 E(ANGL)=3848.541 | | E(DIHE)=3930.180 E(IMPR)=374.072 E(VDW )=1147.662 E(ELEC)=-32894.713 | | E(HARM)=0.000 E(CDIH)=29.551 E(NCS )=0.000 E(NOE )=72.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4341.206 E(kin)=13920.850 temperature=500.342 | | Etotal =-18262.056 grad(E)=38.936 E(BOND)=5235.604 E(ANGL)=3855.392 | | E(DIHE)=3938.161 E(IMPR)=379.058 E(VDW )=1156.140 E(ELEC)=-32920.655 | | E(HARM)=0.000 E(CDIH)=25.303 E(NCS )=0.000 E(NOE )=68.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.150 E(kin)=94.598 temperature=3.400 | | Etotal =92.456 grad(E)=0.202 E(BOND)=90.208 E(ANGL)=65.192 | | E(DIHE)=20.281 E(IMPR)=9.006 E(VDW )=13.542 E(ELEC)=64.479 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=6.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4190.284 E(kin)=13975.182 temperature=502.295 | | Etotal =-18165.466 grad(E)=39.202 E(BOND)=5296.110 E(ANGL)=3860.574 | | E(DIHE)=3953.672 E(IMPR)=389.092 E(VDW )=1120.451 E(ELEC)=-32887.375 | | E(HARM)=0.000 E(CDIH)=28.571 E(NCS )=0.000 E(NOE )=73.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=310.146 E(kin)=251.879 temperature=9.053 | | Etotal =206.425 grad(E)=0.676 E(BOND)=156.978 E(ANGL)=84.122 | | E(DIHE)=38.661 E(IMPR)=14.264 E(VDW )=54.543 E(ELEC)=113.608 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=8.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.04574 -0.00678 -0.03774 ang. mom. [amu A/ps] : 122201.10627 337361.14817 464158.14406 kin. ener. [Kcal/mol] : 1.98676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4871.264 E(kin)=13317.759 temperature=478.666 | | Etotal =-18189.023 grad(E)=38.109 E(BOND)=5057.009 E(ANGL)=3944.884 | | E(DIHE)=3930.180 E(IMPR)=523.701 E(VDW )=1147.662 E(ELEC)=-32894.713 | | E(HARM)=0.000 E(CDIH)=29.551 E(NCS )=0.000 E(NOE )=72.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5811.021 E(kin)=13196.954 temperature=474.324 | | Etotal =-19007.976 grad(E)=36.085 E(BOND)=4662.560 E(ANGL)=3541.147 | | E(DIHE)=3925.569 E(IMPR)=437.788 E(VDW )=1073.209 E(ELEC)=-32742.377 | | E(HARM)=0.000 E(CDIH)=19.749 E(NCS )=0.000 E(NOE )=74.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5651.091 E(kin)=13322.889 temperature=478.850 | | Etotal =-18973.979 grad(E)=36.064 E(BOND)=4647.499 E(ANGL)=3582.154 | | E(DIHE)=3930.733 E(IMPR)=454.751 E(VDW )=1103.101 E(ELEC)=-32787.692 | | E(HARM)=0.000 E(CDIH)=23.260 E(NCS )=0.000 E(NOE )=72.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.862 E(kin)=187.393 temperature=6.735 | | Etotal =122.265 grad(E)=0.459 E(BOND)=85.630 E(ANGL)=81.547 | | E(DIHE)=12.696 E(IMPR)=25.771 E(VDW )=36.776 E(ELEC)=81.109 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=9.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5722.499 E(kin)=13234.183 temperature=475.662 | | Etotal =-18956.682 grad(E)=35.885 E(BOND)=4619.468 E(ANGL)=3533.176 | | E(DIHE)=3937.830 E(IMPR)=477.689 E(VDW )=1122.505 E(ELEC)=-32760.523 | | E(HARM)=0.000 E(CDIH)=31.726 E(NCS )=0.000 E(NOE )=81.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5812.569 E(kin)=13204.259 temperature=474.586 | | Etotal =-19016.828 grad(E)=35.966 E(BOND)=4598.506 E(ANGL)=3567.780 | | E(DIHE)=3933.806 E(IMPR)=441.430 E(VDW )=1031.567 E(ELEC)=-32687.265 | | E(HARM)=0.000 E(CDIH)=26.157 E(NCS )=0.000 E(NOE )=71.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.696 E(kin)=60.609 temperature=2.178 | | Etotal =71.645 grad(E)=0.172 E(BOND)=52.918 E(ANGL)=53.056 | | E(DIHE)=7.198 E(IMPR)=13.967 E(VDW )=46.825 E(ELEC)=52.929 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5731.830 E(kin)=13263.574 temperature=476.718 | | Etotal =-18995.403 grad(E)=36.015 E(BOND)=4623.003 E(ANGL)=3574.967 | | E(DIHE)=3932.270 E(IMPR)=448.091 E(VDW )=1067.334 E(ELEC)=-32737.478 | | E(HARM)=0.000 E(CDIH)=24.709 E(NCS )=0.000 E(NOE )=71.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.059 E(kin)=151.370 temperature=5.441 | | Etotal =102.469 grad(E)=0.350 E(BOND)=75.276 E(ANGL)=69.167 | | E(DIHE)=10.434 E(IMPR)=21.771 E(VDW )=55.243 E(ELEC)=84.920 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5778.656 E(kin)=13236.991 temperature=475.763 | | Etotal =-19015.647 grad(E)=36.051 E(BOND)=4707.091 E(ANGL)=3496.441 | | E(DIHE)=3907.083 E(IMPR)=430.696 E(VDW )=1036.977 E(ELEC)=-32668.305 | | E(HARM)=0.000 E(CDIH)=17.427 E(NCS )=0.000 E(NOE )=56.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5753.654 E(kin)=13224.234 temperature=475.304 | | Etotal =-18977.888 grad(E)=36.034 E(BOND)=4622.202 E(ANGL)=3578.324 | | E(DIHE)=3929.934 E(IMPR)=447.963 E(VDW )=1084.144 E(ELEC)=-32737.924 | | E(HARM)=0.000 E(CDIH)=27.469 E(NCS )=0.000 E(NOE )=70.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.006 E(kin)=58.723 temperature=2.111 | | Etotal =60.372 grad(E)=0.228 E(BOND)=58.867 E(ANGL)=55.662 | | E(DIHE)=12.642 E(IMPR)=16.507 E(VDW )=34.271 E(ELEC)=60.041 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=7.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5739.104 E(kin)=13250.461 temperature=476.247 | | Etotal =-18989.565 grad(E)=36.021 E(BOND)=4622.736 E(ANGL)=3576.086 | | E(DIHE)=3931.491 E(IMPR)=448.048 E(VDW )=1072.937 E(ELEC)=-32737.627 | | E(HARM)=0.000 E(CDIH)=25.629 E(NCS )=0.000 E(NOE )=71.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.265 E(kin)=129.494 temperature=4.654 | | Etotal =91.011 grad(E)=0.315 E(BOND)=70.235 E(ANGL)=64.998 | | E(DIHE)=11.272 E(IMPR)=20.170 E(VDW )=49.888 E(ELEC)=77.520 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=7.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5772.475 E(kin)=13243.733 temperature=476.005 | | Etotal =-19016.207 grad(E)=36.013 E(BOND)=4667.200 E(ANGL)=3570.302 | | E(DIHE)=3952.595 E(IMPR)=440.138 E(VDW )=1287.360 E(ELEC)=-33044.304 | | E(HARM)=0.000 E(CDIH)=24.322 E(NCS )=0.000 E(NOE )=86.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5734.657 E(kin)=13214.947 temperature=474.971 | | Etotal =-18949.604 grad(E)=36.039 E(BOND)=4635.010 E(ANGL)=3563.044 | | E(DIHE)=3932.279 E(IMPR)=432.876 E(VDW )=1162.883 E(ELEC)=-32769.036 | | E(HARM)=0.000 E(CDIH)=27.210 E(NCS )=0.000 E(NOE )=66.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.058 E(kin)=54.928 temperature=1.974 | | Etotal =62.890 grad(E)=0.123 E(BOND)=56.622 E(ANGL)=53.485 | | E(DIHE)=15.179 E(IMPR)=9.804 E(VDW )=78.523 E(ELEC)=113.649 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5737.992 E(kin)=13241.582 temperature=475.928 | | Etotal =-18979.575 grad(E)=36.026 E(BOND)=4625.804 E(ANGL)=3572.826 | | E(DIHE)=3931.688 E(IMPR)=444.255 E(VDW )=1095.424 E(ELEC)=-32745.479 | | E(HARM)=0.000 E(CDIH)=26.024 E(NCS )=0.000 E(NOE )=69.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.403 E(kin)=116.479 temperature=4.186 | | Etotal =86.605 grad(E)=0.280 E(BOND)=67.301 E(ANGL)=62.574 | | E(DIHE)=12.370 E(IMPR)=19.295 E(VDW )=70.178 E(ELEC)=89.000 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=7.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : -0.02624 -0.06589 0.04078 ang. mom. [amu A/ps] : 95640.51730 -45370.66009 -62831.13393 kin. ener. [Kcal/mol] : 3.73321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6188.914 E(kin)=12647.106 temperature=454.561 | | Etotal =-18836.019 grad(E)=35.569 E(BOND)=4582.197 E(ANGL)=3659.438 | | E(DIHE)=3952.595 E(IMPR)=616.193 E(VDW )=1287.360 E(ELEC)=-33044.304 | | E(HARM)=0.000 E(CDIH)=24.322 E(NCS )=0.000 E(NOE )=86.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6976.335 E(kin)=12501.685 temperature=449.335 | | Etotal =-19478.020 grad(E)=34.261 E(BOND)=4327.539 E(ANGL)=3290.036 | | E(DIHE)=3926.939 E(IMPR)=470.368 E(VDW )=970.812 E(ELEC)=-32549.779 | | E(HARM)=0.000 E(CDIH)=18.077 E(NCS )=0.000 E(NOE )=67.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6836.799 E(kin)=12611.347 temperature=453.276 | | Etotal =-19448.146 grad(E)=34.096 E(BOND)=4259.202 E(ANGL)=3326.288 | | E(DIHE)=3923.658 E(IMPR)=485.144 E(VDW )=1062.618 E(ELEC)=-32600.614 | | E(HARM)=0.000 E(CDIH)=23.549 E(NCS )=0.000 E(NOE )=72.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.919 E(kin)=143.260 temperature=5.149 | | Etotal =115.830 grad(E)=0.393 E(BOND)=83.141 E(ANGL)=76.710 | | E(DIHE)=12.652 E(IMPR)=31.205 E(VDW )=121.859 E(ELEC)=174.514 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=5.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7193.329 E(kin)=12552.018 temperature=451.144 | | Etotal =-19745.347 grad(E)=33.691 E(BOND)=4204.592 E(ANGL)=3227.369 | | E(DIHE)=3948.902 E(IMPR)=458.199 E(VDW )=1146.819 E(ELEC)=-32825.191 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=76.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7084.707 E(kin)=12545.812 temperature=450.921 | | Etotal =-19630.519 grad(E)=33.960 E(BOND)=4217.266 E(ANGL)=3275.884 | | E(DIHE)=3939.115 E(IMPR)=473.496 E(VDW )=1063.378 E(ELEC)=-32692.947 | | E(HARM)=0.000 E(CDIH)=22.649 E(NCS )=0.000 E(NOE )=70.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.194 E(kin)=60.132 temperature=2.161 | | Etotal =103.706 grad(E)=0.221 E(BOND)=56.883 E(ANGL)=58.685 | | E(DIHE)=11.474 E(IMPR)=11.647 E(VDW )=68.605 E(ELEC)=142.822 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=11.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6960.753 E(kin)=12578.579 temperature=452.098 | | Etotal =-19539.333 grad(E)=34.028 E(BOND)=4238.234 E(ANGL)=3301.086 | | E(DIHE)=3931.386 E(IMPR)=479.320 E(VDW )=1062.998 E(ELEC)=-32646.780 | | E(HARM)=0.000 E(CDIH)=23.099 E(NCS )=0.000 E(NOE )=71.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.644 E(kin)=114.644 temperature=4.121 | | Etotal =142.831 grad(E)=0.326 E(BOND)=74.254 E(ANGL)=72.796 | | E(DIHE)=14.338 E(IMPR)=24.261 E(VDW )=98.885 E(ELEC)=166.006 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7180.312 E(kin)=12621.929 temperature=453.656 | | Etotal =-19802.241 grad(E)=33.725 E(BOND)=4175.022 E(ANGL)=3211.800 | | E(DIHE)=3949.143 E(IMPR)=470.070 E(VDW )=1251.723 E(ELEC)=-32941.078 | | E(HARM)=0.000 E(CDIH)=19.964 E(NCS )=0.000 E(NOE )=61.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7184.481 E(kin)=12520.746 temperature=450.020 | | Etotal =-19705.226 grad(E)=33.862 E(BOND)=4206.628 E(ANGL)=3295.403 | | E(DIHE)=3937.534 E(IMPR)=478.759 E(VDW )=1127.885 E(ELEC)=-32834.667 | | E(HARM)=0.000 E(CDIH)=23.172 E(NCS )=0.000 E(NOE )=60.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.543 E(kin)=55.352 temperature=1.989 | | Etotal =54.090 grad(E)=0.084 E(BOND)=61.077 E(ANGL)=55.456 | | E(DIHE)=9.780 E(IMPR)=9.735 E(VDW )=40.515 E(ELEC)=66.128 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=5.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7035.329 E(kin)=12559.301 temperature=451.405 | | Etotal =-19594.630 grad(E)=33.973 E(BOND)=4227.699 E(ANGL)=3299.192 | | E(DIHE)=3933.436 E(IMPR)=479.133 E(VDW )=1084.627 E(ELEC)=-32709.409 | | E(HARM)=0.000 E(CDIH)=23.123 E(NCS )=0.000 E(NOE )=67.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.261 E(kin)=102.600 temperature=3.688 | | Etotal =143.845 grad(E)=0.282 E(BOND)=71.703 E(ANGL)=67.566 | | E(DIHE)=13.317 E(IMPR)=20.593 E(VDW )=89.452 E(ELEC)=166.356 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=9.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7126.029 E(kin)=12452.060 temperature=447.551 | | Etotal =-19578.089 grad(E)=34.100 E(BOND)=4186.271 E(ANGL)=3290.519 | | E(DIHE)=3890.876 E(IMPR)=462.824 E(VDW )=1090.448 E(ELEC)=-32604.163 | | E(HARM)=0.000 E(CDIH)=32.663 E(NCS )=0.000 E(NOE )=72.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7161.812 E(kin)=12511.145 temperature=449.675 | | Etotal =-19672.957 grad(E)=33.857 E(BOND)=4209.309 E(ANGL)=3305.670 | | E(DIHE)=3916.155 E(IMPR)=475.441 E(VDW )=1119.094 E(ELEC)=-32794.169 | | E(HARM)=0.000 E(CDIH)=24.703 E(NCS )=0.000 E(NOE )=70.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.503 E(kin)=52.118 temperature=1.873 | | Etotal =55.138 grad(E)=0.217 E(BOND)=47.080 E(ANGL)=44.137 | | E(DIHE)=21.785 E(IMPR)=7.098 E(VDW )=94.174 E(ELEC)=127.477 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=9.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7066.950 E(kin)=12547.262 temperature=450.973 | | Etotal =-19614.212 grad(E)=33.944 E(BOND)=4223.101 E(ANGL)=3300.811 | | E(DIHE)=3929.115 E(IMPR)=478.210 E(VDW )=1093.244 E(ELEC)=-32730.599 | | E(HARM)=0.000 E(CDIH)=23.518 E(NCS )=0.000 E(NOE )=68.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.320 E(kin)=94.916 temperature=3.411 | | Etotal =132.019 grad(E)=0.272 E(BOND)=66.884 E(ANGL)=62.600 | | E(DIHE)=17.540 E(IMPR)=18.254 E(VDW )=91.876 E(ELEC)=161.757 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=9.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.01516 -0.00667 -0.01339 ang. mom. [amu A/ps] : -94945.88630 53937.58306-581302.27968 kin. ener. [Kcal/mol] : 0.25304 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7491.790 E(kin)=11886.232 temperature=427.214 | | Etotal =-19378.022 grad(E)=33.796 E(BOND)=4117.901 E(ANGL)=3373.826 | | E(DIHE)=3890.876 E(IMPR)=647.954 E(VDW )=1090.448 E(ELEC)=-32604.163 | | E(HARM)=0.000 E(CDIH)=32.663 E(NCS )=0.000 E(NOE )=72.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8411.715 E(kin)=11952.793 temperature=429.606 | | Etotal =-20364.508 grad(E)=32.421 E(BOND)=3933.191 E(ANGL)=3086.235 | | E(DIHE)=3907.176 E(IMPR)=501.664 E(VDW )=1199.225 E(ELEC)=-33069.266 | | E(HARM)=0.000 E(CDIH)=15.892 E(NCS )=0.000 E(NOE )=61.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8127.605 E(kin)=11937.203 temperature=429.046 | | Etotal =-20064.809 grad(E)=32.955 E(BOND)=3980.120 E(ANGL)=3208.010 | | E(DIHE)=3894.218 E(IMPR)=533.814 E(VDW )=1154.861 E(ELEC)=-32934.201 | | E(HARM)=0.000 E(CDIH)=21.952 E(NCS )=0.000 E(NOE )=76.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=259.992 E(kin)=105.068 temperature=3.776 | | Etotal =191.675 grad(E)=0.256 E(BOND)=67.495 E(ANGL)=68.313 | | E(DIHE)=12.418 E(IMPR)=30.915 E(VDW )=52.027 E(ELEC)=141.065 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=7.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8458.656 E(kin)=11798.553 temperature=424.063 | | Etotal =-20257.209 grad(E)=32.325 E(BOND)=4000.221 E(ANGL)=3093.689 | | E(DIHE)=3903.361 E(IMPR)=499.620 E(VDW )=1296.915 E(ELEC)=-33148.390 | | E(HARM)=0.000 E(CDIH)=28.436 E(NCS )=0.000 E(NOE )=68.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8493.753 E(kin)=11825.032 temperature=425.014 | | Etotal =-20318.785 grad(E)=32.690 E(BOND)=3941.309 E(ANGL)=3146.837 | | E(DIHE)=3909.598 E(IMPR)=506.955 E(VDW )=1232.472 E(ELEC)=-33142.223 | | E(HARM)=0.000 E(CDIH)=19.625 E(NCS )=0.000 E(NOE )=66.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.135 E(kin)=74.091 temperature=2.663 | | Etotal =80.494 grad(E)=0.269 E(BOND)=61.354 E(ANGL)=50.034 | | E(DIHE)=11.329 E(IMPR)=7.804 E(VDW )=28.649 E(ELEC)=46.064 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=5.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8310.679 E(kin)=11881.118 temperature=427.030 | | Etotal =-20191.797 grad(E)=32.822 E(BOND)=3960.715 E(ANGL)=3177.424 | | E(DIHE)=3901.908 E(IMPR)=520.385 E(VDW )=1193.666 E(ELEC)=-33038.212 | | E(HARM)=0.000 E(CDIH)=20.789 E(NCS )=0.000 E(NOE )=71.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=260.847 E(kin)=106.817 temperature=3.839 | | Etotal =194.256 grad(E)=0.294 E(BOND)=67.353 E(ANGL)=67.235 | | E(DIHE)=14.157 E(IMPR)=26.242 E(VDW )=57.181 E(ELEC)=147.746 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8363.545 E(kin)=11822.433 temperature=424.921 | | Etotal =-20185.977 grad(E)=32.955 E(BOND)=3993.776 E(ANGL)=3150.450 | | E(DIHE)=3913.369 E(IMPR)=476.189 E(VDW )=1108.986 E(ELEC)=-32902.969 | | E(HARM)=0.000 E(CDIH)=21.401 E(NCS )=0.000 E(NOE )=52.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8368.625 E(kin)=11817.913 temperature=424.759 | | Etotal =-20186.539 grad(E)=32.765 E(BOND)=3951.249 E(ANGL)=3145.278 | | E(DIHE)=3906.170 E(IMPR)=487.872 E(VDW )=1191.623 E(ELEC)=-32959.798 | | E(HARM)=0.000 E(CDIH)=22.797 E(NCS )=0.000 E(NOE )=68.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.762 E(kin)=84.633 temperature=3.042 | | Etotal =94.467 grad(E)=0.461 E(BOND)=53.071 E(ANGL)=61.725 | | E(DIHE)=8.169 E(IMPR)=17.484 E(VDW )=103.484 E(ELEC)=97.220 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=9.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8329.995 E(kin)=11860.050 temperature=426.273 | | Etotal =-20190.044 grad(E)=32.803 E(BOND)=3957.559 E(ANGL)=3166.709 | | E(DIHE)=3903.329 E(IMPR)=509.547 E(VDW )=1192.985 E(ELEC)=-33012.074 | | E(HARM)=0.000 E(CDIH)=21.458 E(NCS )=0.000 E(NOE )=70.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.829 E(kin)=104.317 temperature=3.749 | | Etotal =167.743 grad(E)=0.360 E(BOND)=63.112 E(ANGL)=67.181 | | E(DIHE)=12.645 E(IMPR)=28.212 E(VDW )=75.831 E(ELEC)=138.092 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=8.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8488.702 E(kin)=11738.912 temperature=421.919 | | Etotal =-20227.614 grad(E)=33.055 E(BOND)=3930.080 E(ANGL)=3252.025 | | E(DIHE)=3907.094 E(IMPR)=507.361 E(VDW )=1175.365 E(ELEC)=-33089.312 | | E(HARM)=0.000 E(CDIH)=21.954 E(NCS )=0.000 E(NOE )=67.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8432.879 E(kin)=11838.948 temperature=425.515 | | Etotal =-20271.828 grad(E)=32.647 E(BOND)=3928.255 E(ANGL)=3157.440 | | E(DIHE)=3895.571 E(IMPR)=502.742 E(VDW )=1145.139 E(ELEC)=-32990.817 | | E(HARM)=0.000 E(CDIH)=24.723 E(NCS )=0.000 E(NOE )=65.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.535 E(kin)=65.959 temperature=2.371 | | Etotal =74.049 grad(E)=0.356 E(BOND)=44.855 E(ANGL)=71.355 | | E(DIHE)=6.473 E(IMPR)=17.526 E(VDW )=30.783 E(ELEC)=61.237 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=7.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8355.716 E(kin)=11854.774 temperature=426.083 | | Etotal =-20210.490 grad(E)=32.764 E(BOND)=3950.233 E(ANGL)=3164.391 | | E(DIHE)=3901.390 E(IMPR)=507.846 E(VDW )=1181.024 E(ELEC)=-33006.760 | | E(HARM)=0.000 E(CDIH)=22.274 E(NCS )=0.000 E(NOE )=69.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.755 E(kin)=96.605 temperature=3.472 | | Etotal =154.040 grad(E)=0.365 E(BOND)=60.426 E(ANGL)=68.367 | | E(DIHE)=11.903 E(IMPR)=26.123 E(VDW )=70.561 E(ELEC)=123.792 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=8.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.04177 -0.01270 -0.01523 ang. mom. [amu A/ps] : 35042.90917 225999.95694-245803.40377 kin. ener. [Kcal/mol] : 1.19239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8758.015 E(kin)=11250.940 temperature=404.380 | | Etotal =-20008.956 grad(E)=32.828 E(BOND)=3865.106 E(ANGL)=3332.712 | | E(DIHE)=3907.094 E(IMPR)=710.306 E(VDW )=1175.365 E(ELEC)=-33089.312 | | E(HARM)=0.000 E(CDIH)=21.954 E(NCS )=0.000 E(NOE )=67.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9703.715 E(kin)=11074.610 temperature=398.043 | | Etotal =-20778.325 grad(E)=31.951 E(BOND)=3783.873 E(ANGL)=3007.732 | | E(DIHE)=3913.599 E(IMPR)=498.890 E(VDW )=1127.068 E(ELEC)=-33199.571 | | E(HARM)=0.000 E(CDIH)=23.423 E(NCS )=0.000 E(NOE )=66.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9408.712 E(kin)=11241.837 temperature=404.053 | | Etotal =-20650.549 grad(E)=31.885 E(BOND)=3797.671 E(ANGL)=3023.714 | | E(DIHE)=3913.303 E(IMPR)=545.775 E(VDW )=1045.576 E(ELEC)=-33068.528 | | E(HARM)=0.000 E(CDIH)=21.291 E(NCS )=0.000 E(NOE )=70.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=278.972 E(kin)=102.237 temperature=3.675 | | Etotal =217.934 grad(E)=0.427 E(BOND)=51.546 E(ANGL)=92.480 | | E(DIHE)=5.927 E(IMPR)=45.571 E(VDW )=83.001 E(ELEC)=66.688 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9810.004 E(kin)=11096.109 temperature=398.816 | | Etotal =-20906.113 grad(E)=31.759 E(BOND)=3806.180 E(ANGL)=2953.062 | | E(DIHE)=3933.028 E(IMPR)=506.662 E(VDW )=1188.900 E(ELEC)=-33383.591 | | E(HARM)=0.000 E(CDIH)=19.097 E(NCS )=0.000 E(NOE )=70.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9740.557 E(kin)=11142.316 temperature=400.476 | | Etotal =-20882.873 grad(E)=31.655 E(BOND)=3769.131 E(ANGL)=2975.351 | | E(DIHE)=3913.935 E(IMPR)=491.209 E(VDW )=1192.017 E(ELEC)=-33312.748 | | E(HARM)=0.000 E(CDIH)=21.614 E(NCS )=0.000 E(NOE )=66.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.534 E(kin)=70.409 temperature=2.531 | | Etotal =84.522 grad(E)=0.363 E(BOND)=48.799 E(ANGL)=59.522 | | E(DIHE)=9.733 E(IMPR)=9.473 E(VDW )=62.107 E(ELEC)=98.974 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=5.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9574.634 E(kin)=11192.076 temperature=402.265 | | Etotal =-20766.711 grad(E)=31.770 E(BOND)=3783.401 E(ANGL)=2999.533 | | E(DIHE)=3913.619 E(IMPR)=518.492 E(VDW )=1118.796 E(ELEC)=-33190.638 | | E(HARM)=0.000 E(CDIH)=21.453 E(NCS )=0.000 E(NOE )=68.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=259.128 E(kin)=100.901 temperature=3.627 | | Etotal =202.023 grad(E)=0.413 E(BOND)=52.181 E(ANGL)=81.440 | | E(DIHE)=8.064 E(IMPR)=42.750 E(VDW )=103.607 E(ELEC)=148.433 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9975.136 E(kin)=11145.059 temperature=400.575 | | Etotal =-21120.195 grad(E)=31.346 E(BOND)=3758.485 E(ANGL)=2880.292 | | E(DIHE)=3903.413 E(IMPR)=491.316 E(VDW )=1199.930 E(ELEC)=-33431.035 | | E(HARM)=0.000 E(CDIH)=15.089 E(NCS )=0.000 E(NOE )=62.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9848.544 E(kin)=11149.178 temperature=400.723 | | Etotal =-20997.722 grad(E)=31.575 E(BOND)=3754.337 E(ANGL)=2963.623 | | E(DIHE)=3916.472 E(IMPR)=505.849 E(VDW )=1230.948 E(ELEC)=-33457.819 | | E(HARM)=0.000 E(CDIH)=19.363 E(NCS )=0.000 E(NOE )=69.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.682 E(kin)=71.248 temperature=2.561 | | Etotal =103.024 grad(E)=0.375 E(BOND)=52.441 E(ANGL)=52.796 | | E(DIHE)=13.362 E(IMPR)=11.390 E(VDW )=16.908 E(ELEC)=49.451 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=3.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9665.938 E(kin)=11177.777 temperature=401.751 | | Etotal =-20843.714 grad(E)=31.705 E(BOND)=3773.713 E(ANGL)=2987.563 | | E(DIHE)=3914.570 E(IMPR)=514.278 E(VDW )=1156.180 E(ELEC)=-33279.698 | | E(HARM)=0.000 E(CDIH)=20.756 E(NCS )=0.000 E(NOE )=68.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.170 E(kin)=94.278 temperature=3.389 | | Etotal =206.412 grad(E)=0.411 E(BOND)=54.033 E(ANGL)=75.082 | | E(DIHE)=10.231 E(IMPR)=36.016 E(VDW )=100.233 E(ELEC)=177.107 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=4.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9976.643 E(kin)=11229.261 temperature=403.601 | | Etotal =-21205.904 grad(E)=31.279 E(BOND)=3658.545 E(ANGL)=2936.112 | | E(DIHE)=3904.017 E(IMPR)=521.740 E(VDW )=1219.185 E(ELEC)=-33525.980 | | E(HARM)=0.000 E(CDIH)=18.831 E(NCS )=0.000 E(NOE )=61.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9937.100 E(kin)=11131.119 temperature=400.074 | | Etotal =-21068.219 grad(E)=31.480 E(BOND)=3745.083 E(ANGL)=2968.772 | | E(DIHE)=3896.154 E(IMPR)=509.443 E(VDW )=1192.868 E(ELEC)=-33464.836 | | E(HARM)=0.000 E(CDIH)=22.139 E(NCS )=0.000 E(NOE )=62.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.826 E(kin)=47.312 temperature=1.700 | | Etotal =54.059 grad(E)=0.215 E(BOND)=57.549 E(ANGL)=47.966 | | E(DIHE)=13.407 E(IMPR)=16.022 E(VDW )=27.830 E(ELEC)=54.832 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=4.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9733.728 E(kin)=11166.112 temperature=401.332 | | Etotal =-20899.841 grad(E)=31.649 E(BOND)=3766.556 E(ANGL)=2982.865 | | E(DIHE)=3909.966 E(IMPR)=513.069 E(VDW )=1165.352 E(ELEC)=-33325.983 | | E(HARM)=0.000 E(CDIH)=21.102 E(NCS )=0.000 E(NOE )=67.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=246.690 E(kin)=87.373 temperature=3.140 | | Etotal =205.269 grad(E)=0.384 E(BOND)=56.315 E(ANGL)=69.781 | | E(DIHE)=13.676 E(IMPR)=32.271 E(VDW )=89.337 E(ELEC)=175.224 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=5.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.01312 0.03068 -0.05794 ang. mom. [amu A/ps] : 160105.67207-115819.12154 391437.93400 kin. ener. [Kcal/mol] : 2.49298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10523.032 E(kin)=10456.624 temperature=375.831 | | Etotal =-20979.656 grad(E)=31.136 E(BOND)=3600.964 E(ANGL)=3011.246 | | E(DIHE)=3904.017 E(IMPR)=730.437 E(VDW )=1219.185 E(ELEC)=-33525.980 | | E(HARM)=0.000 E(CDIH)=18.831 E(NCS )=0.000 E(NOE )=61.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11159.152 E(kin)=10408.907 temperature=374.116 | | Etotal =-21568.060 grad(E)=30.319 E(BOND)=3567.262 E(ANGL)=2774.334 | | E(DIHE)=3895.910 E(IMPR)=498.596 E(VDW )=1208.878 E(ELEC)=-33600.430 | | E(HARM)=0.000 E(CDIH)=18.170 E(NCS )=0.000 E(NOE )=69.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11001.800 E(kin)=10509.831 temperature=377.744 | | Etotal =-21511.631 grad(E)=30.326 E(BOND)=3574.964 E(ANGL)=2821.304 | | E(DIHE)=3899.922 E(IMPR)=573.741 E(VDW )=1153.340 E(ELEC)=-33624.678 | | E(HARM)=0.000 E(CDIH)=23.088 E(NCS )=0.000 E(NOE )=66.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.536 E(kin)=92.978 temperature=3.342 | | Etotal =143.766 grad(E)=0.365 E(BOND)=40.401 E(ANGL)=65.336 | | E(DIHE)=6.919 E(IMPR)=47.700 E(VDW )=33.187 E(ELEC)=33.717 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=6.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11381.516 E(kin)=10561.636 temperature=379.606 | | Etotal =-21943.152 grad(E)=29.660 E(BOND)=3502.250 E(ANGL)=2696.325 | | E(DIHE)=3912.287 E(IMPR)=551.320 E(VDW )=1350.867 E(ELEC)=-34041.508 | | E(HARM)=0.000 E(CDIH)=19.770 E(NCS )=0.000 E(NOE )=65.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11264.284 E(kin)=10462.986 temperature=376.060 | | Etotal =-21727.270 grad(E)=30.154 E(BOND)=3543.521 E(ANGL)=2765.712 | | E(DIHE)=3904.445 E(IMPR)=526.878 E(VDW )=1301.864 E(ELEC)=-33856.124 | | E(HARM)=0.000 E(CDIH)=22.484 E(NCS )=0.000 E(NOE )=63.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.069 E(kin)=66.474 temperature=2.389 | | Etotal =97.135 grad(E)=0.382 E(BOND)=48.105 E(ANGL)=49.554 | | E(DIHE)=15.010 E(IMPR)=17.420 E(VDW )=37.780 E(ELEC)=115.023 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=8.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11133.042 E(kin)=10486.408 temperature=376.902 | | Etotal =-21619.450 grad(E)=30.240 E(BOND)=3559.243 E(ANGL)=2793.508 | | E(DIHE)=3902.184 E(IMPR)=550.310 E(VDW )=1227.602 E(ELEC)=-33740.401 | | E(HARM)=0.000 E(CDIH)=22.786 E(NCS )=0.000 E(NOE )=65.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.782 E(kin)=84.145 temperature=3.024 | | Etotal =163.331 grad(E)=0.383 E(BOND)=47.120 E(ANGL)=64.302 | | E(DIHE)=11.904 E(IMPR)=42.877 E(VDW )=82.336 E(ELEC)=143.441 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=7.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11568.234 E(kin)=10471.448 temperature=376.364 | | Etotal =-22039.681 grad(E)=29.579 E(BOND)=3542.634 E(ANGL)=2635.800 | | E(DIHE)=3886.933 E(IMPR)=535.643 E(VDW )=1268.666 E(ELEC)=-34000.442 | | E(HARM)=0.000 E(CDIH)=25.574 E(NCS )=0.000 E(NOE )=65.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11483.163 E(kin)=10453.824 temperature=375.731 | | Etotal =-21936.987 grad(E)=30.003 E(BOND)=3528.162 E(ANGL)=2767.575 | | E(DIHE)=3906.355 E(IMPR)=518.673 E(VDW )=1321.418 E(ELEC)=-34073.136 | | E(HARM)=0.000 E(CDIH)=25.444 E(NCS )=0.000 E(NOE )=68.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.827 E(kin)=47.908 temperature=1.722 | | Etotal =65.744 grad(E)=0.292 E(BOND)=32.440 E(ANGL)=55.426 | | E(DIHE)=9.604 E(IMPR)=11.423 E(VDW )=36.421 E(ELEC)=40.964 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=5.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11249.749 E(kin)=10475.547 temperature=376.511 | | Etotal =-21725.296 grad(E)=30.161 E(BOND)=3548.882 E(ANGL)=2784.864 | | E(DIHE)=3903.574 E(IMPR)=539.764 E(VDW )=1258.874 E(ELEC)=-33851.313 | | E(HARM)=0.000 E(CDIH)=23.672 E(NCS )=0.000 E(NOE )=66.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=231.224 E(kin)=75.639 temperature=2.719 | | Etotal =204.039 grad(E)=0.373 E(BOND)=45.229 E(ANGL)=62.690 | | E(DIHE)=11.361 E(IMPR)=38.620 E(VDW )=83.171 E(ELEC)=197.178 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=7.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11687.482 E(kin)=10500.356 temperature=377.403 | | Etotal =-22187.839 grad(E)=29.342 E(BOND)=3456.811 E(ANGL)=2659.642 | | E(DIHE)=3920.688 E(IMPR)=524.935 E(VDW )=1309.481 E(ELEC)=-34161.988 | | E(HARM)=0.000 E(CDIH)=21.904 E(NCS )=0.000 E(NOE )=80.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11558.027 E(kin)=10447.911 temperature=375.518 | | Etotal =-22005.938 grad(E)=29.945 E(BOND)=3529.198 E(ANGL)=2724.393 | | E(DIHE)=3910.356 E(IMPR)=518.050 E(VDW )=1301.957 E(ELEC)=-34084.646 | | E(HARM)=0.000 E(CDIH)=19.881 E(NCS )=0.000 E(NOE )=74.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.537 E(kin)=63.788 temperature=2.293 | | Etotal =98.853 grad(E)=0.306 E(BOND)=32.321 E(ANGL)=43.363 | | E(DIHE)=8.681 E(IMPR)=8.750 E(VDW )=30.951 E(ELEC)=46.561 | | E(HARM)=0.000 E(CDIH)=3.735 E(NCS )=0.000 E(NOE )=6.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11326.818 E(kin)=10468.638 temperature=376.263 | | Etotal =-21795.456 grad(E)=30.107 E(BOND)=3543.961 E(ANGL)=2769.746 | | E(DIHE)=3905.270 E(IMPR)=534.336 E(VDW )=1269.645 E(ELEC)=-33909.646 | | E(HARM)=0.000 E(CDIH)=22.724 E(NCS )=0.000 E(NOE )=68.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=242.814 E(kin)=73.834 temperature=2.654 | | Etotal =220.078 grad(E)=0.369 E(BOND)=43.221 E(ANGL)=64.056 | | E(DIHE)=11.148 E(IMPR)=35.017 E(VDW )=75.998 E(ELEC)=199.774 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=7.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.01486 0.03011 -0.01220 ang. mom. [amu A/ps] :-224245.92801 99245.06391-255209.68220 kin. ener. [Kcal/mol] : 0.71163 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12092.357 E(kin)=9863.971 temperature=354.530 | | Etotal =-21956.328 grad(E)=29.304 E(BOND)=3405.265 E(ANGL)=2732.724 | | E(DIHE)=3920.688 E(IMPR)=734.909 E(VDW )=1309.481 E(ELEC)=-34161.988 | | E(HARM)=0.000 E(CDIH)=21.904 E(NCS )=0.000 E(NOE )=80.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1185387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12834.028 E(kin)=9847.186 temperature=353.927 | | Etotal =-22681.214 grad(E)=28.534 E(BOND)=3264.362 E(ANGL)=2573.762 | | E(DIHE)=3902.569 E(IMPR)=507.060 E(VDW )=1400.289 E(ELEC)=-34412.510 | | E(HARM)=0.000 E(CDIH)=19.665 E(NCS )=0.000 E(NOE )=63.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12595.203 E(kin)=9828.224 temperature=353.245 | | Etotal =-22423.427 grad(E)=28.983 E(BOND)=3388.319 E(ANGL)=2602.297 | | E(DIHE)=3902.801 E(IMPR)=554.162 E(VDW )=1350.533 E(ELEC)=-34313.874 | | E(HARM)=0.000 E(CDIH)=23.074 E(NCS )=0.000 E(NOE )=69.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.704 E(kin)=74.467 temperature=2.676 | | Etotal =181.758 grad(E)=0.240 E(BOND)=43.482 E(ANGL)=46.286 | | E(DIHE)=8.432 E(IMPR)=44.084 E(VDW )=45.910 E(ELEC)=123.417 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1187528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12998.269 E(kin)=9761.489 temperature=350.847 | | Etotal =-22759.759 grad(E)=28.700 E(BOND)=3378.445 E(ANGL)=2558.132 | | E(DIHE)=3888.871 E(IMPR)=473.612 E(VDW )=1457.910 E(ELEC)=-34613.838 | | E(HARM)=0.000 E(CDIH)=25.092 E(NCS )=0.000 E(NOE )=72.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12942.297 E(kin)=9757.383 temperature=350.699 | | Etotal =-22699.680 grad(E)=28.740 E(BOND)=3355.919 E(ANGL)=2572.721 | | E(DIHE)=3904.999 E(IMPR)=498.809 E(VDW )=1398.760 E(ELEC)=-34519.350 | | E(HARM)=0.000 E(CDIH)=20.107 E(NCS )=0.000 E(NOE )=68.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.385 E(kin)=53.792 temperature=1.933 | | Etotal =66.464 grad(E)=0.201 E(BOND)=53.577 E(ANGL)=39.058 | | E(DIHE)=9.937 E(IMPR)=15.074 E(VDW )=26.584 E(ELEC)=56.698 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=5.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12768.750 E(kin)=9792.803 temperature=351.972 | | Etotal =-22561.553 grad(E)=28.861 E(BOND)=3372.119 E(ANGL)=2587.509 | | E(DIHE)=3903.900 E(IMPR)=526.486 E(VDW )=1374.646 E(ELEC)=-34416.612 | | E(HARM)=0.000 E(CDIH)=21.591 E(NCS )=0.000 E(NOE )=68.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.876 E(kin)=73.987 temperature=2.659 | | Etotal =194.436 grad(E)=0.252 E(BOND)=51.411 E(ANGL)=45.306 | | E(DIHE)=9.281 E(IMPR)=43.027 E(VDW )=44.594 E(ELEC)=140.635 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=4.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1189939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13158.974 E(kin)=9827.723 temperature=353.227 | | Etotal =-22986.697 grad(E)=28.388 E(BOND)=3266.742 E(ANGL)=2532.005 | | E(DIHE)=3894.676 E(IMPR)=470.318 E(VDW )=1401.167 E(ELEC)=-34640.966 | | E(HARM)=0.000 E(CDIH)=21.254 E(NCS )=0.000 E(NOE )=68.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13096.450 E(kin)=9758.243 temperature=350.730 | | Etotal =-22854.693 grad(E)=28.625 E(BOND)=3341.371 E(ANGL)=2523.526 | | E(DIHE)=3886.163 E(IMPR)=495.136 E(VDW )=1449.899 E(ELEC)=-34634.468 | | E(HARM)=0.000 E(CDIH)=20.359 E(NCS )=0.000 E(NOE )=63.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.615 E(kin)=55.885 temperature=2.009 | | Etotal =80.976 grad(E)=0.200 E(BOND)=44.368 E(ANGL)=35.488 | | E(DIHE)=4.748 E(IMPR)=12.071 E(VDW )=56.830 E(ELEC)=31.981 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=4.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12877.983 E(kin)=9781.283 temperature=351.558 | | Etotal =-22659.267 grad(E)=28.782 E(BOND)=3361.870 E(ANGL)=2566.181 | | E(DIHE)=3897.988 E(IMPR)=516.036 E(VDW )=1399.731 E(ELEC)=-34489.231 | | E(HARM)=0.000 E(CDIH)=21.180 E(NCS )=0.000 E(NOE )=66.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.308 E(kin)=70.398 temperature=2.530 | | Etotal =215.604 grad(E)=0.261 E(BOND)=51.267 E(ANGL)=51.942 | | E(DIHE)=11.612 E(IMPR)=38.745 E(VDW )=60.504 E(ELEC)=155.156 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=5.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1192429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13272.363 E(kin)=9674.755 temperature=347.729 | | Etotal =-22947.118 grad(E)=28.670 E(BOND)=3303.043 E(ANGL)=2587.403 | | E(DIHE)=3897.036 E(IMPR)=514.456 E(VDW )=1459.336 E(ELEC)=-34789.011 | | E(HARM)=0.000 E(CDIH)=17.583 E(NCS )=0.000 E(NOE )=63.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13224.915 E(kin)=9750.107 temperature=350.438 | | Etotal =-22975.022 grad(E)=28.523 E(BOND)=3327.401 E(ANGL)=2508.022 | | E(DIHE)=3902.583 E(IMPR)=509.908 E(VDW )=1531.560 E(ELEC)=-34835.364 | | E(HARM)=0.000 E(CDIH)=20.616 E(NCS )=0.000 E(NOE )=60.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.135 E(kin)=60.317 temperature=2.168 | | Etotal =78.442 grad(E)=0.232 E(BOND)=44.856 E(ANGL)=41.153 | | E(DIHE)=10.863 E(IMPR)=32.016 E(VDW )=48.007 E(ELEC)=67.861 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=7.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12964.716 E(kin)=9773.489 temperature=351.278 | | Etotal =-22738.206 grad(E)=28.718 E(BOND)=3353.253 E(ANGL)=2551.641 | | E(DIHE)=3899.136 E(IMPR)=514.504 E(VDW )=1432.688 E(ELEC)=-34575.764 | | E(HARM)=0.000 E(CDIH)=21.039 E(NCS )=0.000 E(NOE )=65.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=266.646 E(kin)=69.344 temperature=2.492 | | Etotal =234.726 grad(E)=0.278 E(BOND)=51.933 E(ANGL)=55.508 | | E(DIHE)=11.602 E(IMPR)=37.272 E(VDW )=81.119 E(ELEC)=204.133 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=6.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : -0.01025 -0.02831 0.03208 ang. mom. [amu A/ps] : 221119.01871-197007.04483 449334.62458 kin. ener. [Kcal/mol] : 1.07959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13758.128 E(kin)=8958.188 temperature=321.975 | | Etotal =-22716.316 grad(E)=28.702 E(BOND)=3255.497 E(ANGL)=2659.970 | | E(DIHE)=3897.036 E(IMPR)=720.238 E(VDW )=1459.336 E(ELEC)=-34789.011 | | E(HARM)=0.000 E(CDIH)=17.583 E(NCS )=0.000 E(NOE )=63.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1194418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14445.630 E(kin)=9066.451 temperature=325.866 | | Etotal =-23512.081 grad(E)=27.636 E(BOND)=3145.638 E(ANGL)=2418.362 | | E(DIHE)=3913.326 E(IMPR)=463.051 E(VDW )=1462.752 E(ELEC)=-35011.247 | | E(HARM)=0.000 E(CDIH)=16.887 E(NCS )=0.000 E(NOE )=79.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14186.699 E(kin)=9127.465 temperature=328.059 | | Etotal =-23314.164 grad(E)=27.831 E(BOND)=3204.537 E(ANGL)=2462.114 | | E(DIHE)=3902.953 E(IMPR)=528.307 E(VDW )=1486.859 E(ELEC)=-34980.311 | | E(HARM)=0.000 E(CDIH)=20.464 E(NCS )=0.000 E(NOE )=60.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.681 E(kin)=68.709 temperature=2.470 | | Etotal =196.084 grad(E)=0.283 E(BOND)=50.649 E(ANGL)=51.956 | | E(DIHE)=9.078 E(IMPR)=50.442 E(VDW )=36.857 E(ELEC)=96.368 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1194468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14790.774 E(kin)=9129.840 temperature=328.144 | | Etotal =-23920.614 grad(E)=27.187 E(BOND)=3205.457 E(ANGL)=2301.299 | | E(DIHE)=3913.451 E(IMPR)=477.257 E(VDW )=1520.488 E(ELEC)=-35431.196 | | E(HARM)=0.000 E(CDIH)=23.067 E(NCS )=0.000 E(NOE )=69.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14587.614 E(kin)=9085.710 temperature=326.558 | | Etotal =-23673.323 grad(E)=27.561 E(BOND)=3167.670 E(ANGL)=2373.020 | | E(DIHE)=3903.150 E(IMPR)=481.911 E(VDW )=1525.219 E(ELEC)=-35219.591 | | E(HARM)=0.000 E(CDIH)=21.605 E(NCS )=0.000 E(NOE )=73.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.145 E(kin)=47.991 temperature=1.725 | | Etotal =117.737 grad(E)=0.212 E(BOND)=34.607 E(ANGL)=50.141 | | E(DIHE)=11.256 E(IMPR)=16.387 E(VDW )=33.584 E(ELEC)=114.582 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=4.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14387.156 E(kin)=9106.587 temperature=327.308 | | Etotal =-23493.743 grad(E)=27.696 E(BOND)=3186.103 E(ANGL)=2417.567 | | E(DIHE)=3903.051 E(IMPR)=505.109 E(VDW )=1506.039 E(ELEC)=-35099.951 | | E(HARM)=0.000 E(CDIH)=21.034 E(NCS )=0.000 E(NOE )=67.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.302 E(kin)=62.832 temperature=2.258 | | Etotal =241.670 grad(E)=0.284 E(BOND)=47.130 E(ANGL)=67.759 | | E(DIHE)=10.225 E(IMPR)=44.098 E(VDW )=40.138 E(ELEC)=159.755 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=8.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14858.172 E(kin)=9128.139 temperature=328.083 | | Etotal =-23986.311 grad(E)=27.147 E(BOND)=3147.328 E(ANGL)=2338.578 | | E(DIHE)=3898.628 E(IMPR)=460.223 E(VDW )=1581.948 E(ELEC)=-35499.055 | | E(HARM)=0.000 E(CDIH)=19.508 E(NCS )=0.000 E(NOE )=66.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14852.206 E(kin)=9050.063 temperature=325.277 | | Etotal =-23902.269 grad(E)=27.384 E(BOND)=3138.080 E(ANGL)=2352.611 | | E(DIHE)=3912.980 E(IMPR)=471.061 E(VDW )=1618.878 E(ELEC)=-35486.324 | | E(HARM)=0.000 E(CDIH)=19.127 E(NCS )=0.000 E(NOE )=71.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.072 E(kin)=50.395 temperature=1.811 | | Etotal =51.424 grad(E)=0.221 E(BOND)=33.046 E(ANGL)=30.099 | | E(DIHE)=7.988 E(IMPR)=13.993 E(VDW )=37.275 E(ELEC)=50.877 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14542.173 E(kin)=9087.746 temperature=326.631 | | Etotal =-23629.919 grad(E)=27.592 E(BOND)=3170.096 E(ANGL)=2395.915 | | E(DIHE)=3906.361 E(IMPR)=493.760 E(VDW )=1543.652 E(ELEC)=-35228.742 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=68.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=307.989 E(kin)=64.718 temperature=2.326 | | Etotal =277.318 grad(E)=0.303 E(BOND)=48.552 E(ANGL)=65.578 | | E(DIHE)=10.625 E(IMPR)=40.240 E(VDW )=66.081 E(ELEC)=225.946 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=7.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14996.053 E(kin)=9025.004 temperature=324.376 | | Etotal =-24021.057 grad(E)=27.524 E(BOND)=3134.867 E(ANGL)=2387.434 | | E(DIHE)=3916.434 E(IMPR)=472.580 E(VDW )=1546.971 E(ELEC)=-35569.470 | | E(HARM)=0.000 E(CDIH)=17.223 E(NCS )=0.000 E(NOE )=72.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14950.370 E(kin)=9059.014 temperature=325.598 | | Etotal =-24009.384 grad(E)=27.333 E(BOND)=3137.509 E(ANGL)=2337.508 | | E(DIHE)=3909.841 E(IMPR)=472.382 E(VDW )=1578.073 E(ELEC)=-35532.812 | | E(HARM)=0.000 E(CDIH)=20.839 E(NCS )=0.000 E(NOE )=67.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.458 E(kin)=41.124 temperature=1.478 | | Etotal =47.848 grad(E)=0.194 E(BOND)=32.150 E(ANGL)=28.626 | | E(DIHE)=7.130 E(IMPR)=10.744 E(VDW )=29.133 E(ELEC)=37.181 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14644.222 E(kin)=9080.563 temperature=326.373 | | Etotal =-23724.785 grad(E)=27.527 E(BOND)=3161.949 E(ANGL)=2381.314 | | E(DIHE)=3907.231 E(IMPR)=488.415 E(VDW )=1552.257 E(ELEC)=-35304.759 | | E(HARM)=0.000 E(CDIH)=20.509 E(NCS )=0.000 E(NOE )=68.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=320.496 E(kin)=60.983 temperature=2.192 | | Etotal =291.976 grad(E)=0.301 E(BOND)=47.175 E(ANGL)=63.795 | | E(DIHE)=9.982 E(IMPR)=36.456 E(VDW )=60.904 E(ELEC)=236.580 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=7.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.01576 0.02476 0.01323 ang. mom. [amu A/ps] : 86956.46519 295642.06433 364404.56731 kin. ener. [Kcal/mol] : 0.57815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15456.644 E(kin)=8353.474 temperature=300.240 | | Etotal =-23810.118 grad(E)=27.674 E(BOND)=3090.812 E(ANGL)=2457.461 | | E(DIHE)=3916.434 E(IMPR)=657.548 E(VDW )=1546.971 E(ELEC)=-35569.470 | | E(HARM)=0.000 E(CDIH)=17.223 E(NCS )=0.000 E(NOE )=72.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1198446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16183.711 E(kin)=8495.462 temperature=305.343 | | Etotal =-24679.173 grad(E)=26.650 E(BOND)=3025.862 E(ANGL)=2160.674 | | E(DIHE)=3928.767 E(IMPR)=456.238 E(VDW )=1580.497 E(ELEC)=-35908.509 | | E(HARM)=0.000 E(CDIH)=21.927 E(NCS )=0.000 E(NOE )=55.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15932.299 E(kin)=8438.678 temperature=303.302 | | Etotal =-24370.976 grad(E)=26.966 E(BOND)=3058.128 E(ANGL)=2255.397 | | E(DIHE)=3919.342 E(IMPR)=481.546 E(VDW )=1604.878 E(ELEC)=-35773.119 | | E(HARM)=0.000 E(CDIH)=20.773 E(NCS )=0.000 E(NOE )=62.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=207.711 E(kin)=69.335 temperature=2.492 | | Etotal =166.174 grad(E)=0.265 E(BOND)=34.784 E(ANGL)=52.885 | | E(DIHE)=7.275 E(IMPR)=33.472 E(VDW )=18.936 E(ELEC)=82.821 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=3.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1199740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16373.622 E(kin)=8389.575 temperature=301.537 | | Etotal =-24763.198 grad(E)=26.242 E(BOND)=3044.094 E(ANGL)=2116.796 | | E(DIHE)=3920.973 E(IMPR)=465.953 E(VDW )=1768.729 E(ELEC)=-36182.959 | | E(HARM)=0.000 E(CDIH)=29.257 E(NCS )=0.000 E(NOE )=73.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16301.618 E(kin)=8366.181 temperature=300.697 | | Etotal =-24667.799 grad(E)=26.662 E(BOND)=3018.992 E(ANGL)=2209.236 | | E(DIHE)=3928.496 E(IMPR)=441.619 E(VDW )=1677.904 E(ELEC)=-36029.805 | | E(HARM)=0.000 E(CDIH)=18.906 E(NCS )=0.000 E(NOE )=66.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.487 E(kin)=44.653 temperature=1.605 | | Etotal =53.085 grad(E)=0.246 E(BOND)=32.038 E(ANGL)=37.060 | | E(DIHE)=6.132 E(IMPR)=13.967 E(VDW )=43.490 E(ELEC)=75.289 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16116.958 E(kin)=8402.429 temperature=301.999 | | Etotal =-24519.388 grad(E)=26.814 E(BOND)=3038.560 E(ANGL)=2232.317 | | E(DIHE)=3923.919 E(IMPR)=461.583 E(VDW )=1641.391 E(ELEC)=-35901.462 | | E(HARM)=0.000 E(CDIH)=19.840 E(NCS )=0.000 E(NOE )=64.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=237.354 E(kin)=68.662 temperature=2.468 | | Etotal =192.981 grad(E)=0.297 E(BOND)=38.744 E(ANGL)=51.165 | | E(DIHE)=8.137 E(IMPR)=32.501 E(VDW )=49.580 E(ELEC)=150.784 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=6.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16498.225 E(kin)=8416.694 temperature=302.512 | | Etotal =-24914.919 grad(E)=26.278 E(BOND)=3037.841 E(ANGL)=2133.812 | | E(DIHE)=3913.702 E(IMPR)=418.194 E(VDW )=1845.439 E(ELEC)=-36355.832 | | E(HARM)=0.000 E(CDIH)=14.408 E(NCS )=0.000 E(NOE )=77.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16458.879 E(kin)=8363.113 temperature=300.586 | | Etotal =-24821.992 grad(E)=26.581 E(BOND)=3011.962 E(ANGL)=2203.408 | | E(DIHE)=3913.937 E(IMPR)=432.228 E(VDW )=1807.942 E(ELEC)=-36285.675 | | E(HARM)=0.000 E(CDIH)=17.657 E(NCS )=0.000 E(NOE )=76.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.692 E(kin)=46.060 temperature=1.655 | | Etotal =76.364 grad(E)=0.205 E(BOND)=34.486 E(ANGL)=32.941 | | E(DIHE)=9.380 E(IMPR)=13.711 E(VDW )=33.544 E(ELEC)=51.832 | | E(HARM)=0.000 E(CDIH)=3.400 E(NCS )=0.000 E(NOE )=10.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16230.932 E(kin)=8389.324 temperature=301.528 | | Etotal =-24620.256 grad(E)=26.736 E(BOND)=3029.694 E(ANGL)=2222.681 | | E(DIHE)=3920.592 E(IMPR)=451.798 E(VDW )=1696.908 E(ELEC)=-36029.533 | | E(HARM)=0.000 E(CDIH)=19.112 E(NCS )=0.000 E(NOE )=68.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=255.168 E(kin)=64.759 temperature=2.328 | | Etotal =217.072 grad(E)=0.292 E(BOND)=39.426 E(ANGL)=47.882 | | E(DIHE)=9.778 E(IMPR)=30.957 E(VDW )=90.433 E(ELEC)=221.036 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1205548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16603.953 E(kin)=8391.682 temperature=301.613 | | Etotal =-24995.635 grad(E)=26.411 E(BOND)=3065.022 E(ANGL)=2172.175 | | E(DIHE)=3904.630 E(IMPR)=444.024 E(VDW )=1752.462 E(ELEC)=-36422.007 | | E(HARM)=0.000 E(CDIH)=18.852 E(NCS )=0.000 E(NOE )=69.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16564.574 E(kin)=8359.801 temperature=300.467 | | Etotal =-24924.375 grad(E)=26.497 E(BOND)=3018.881 E(ANGL)=2197.186 | | E(DIHE)=3910.253 E(IMPR)=443.180 E(VDW )=1817.348 E(ELEC)=-36390.362 | | E(HARM)=0.000 E(CDIH)=17.586 E(NCS )=0.000 E(NOE )=61.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.784 E(kin)=42.992 temperature=1.545 | | Etotal =48.012 grad(E)=0.193 E(BOND)=33.865 E(ANGL)=35.341 | | E(DIHE)=9.544 E(IMPR)=18.940 E(VDW )=49.545 E(ELEC)=37.888 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=5.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16314.342 E(kin)=8381.943 temperature=301.263 | | Etotal =-24696.286 grad(E)=26.677 E(BOND)=3026.991 E(ANGL)=2216.307 | | E(DIHE)=3918.007 E(IMPR)=449.643 E(VDW )=1727.018 E(ELEC)=-36119.740 | | E(HARM)=0.000 E(CDIH)=18.731 E(NCS )=0.000 E(NOE )=66.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=264.437 E(kin)=61.407 temperature=2.207 | | Etotal =230.777 grad(E)=0.290 E(BOND)=38.398 E(ANGL)=46.407 | | E(DIHE)=10.701 E(IMPR)=28.677 E(VDW )=97.299 E(ELEC)=247.818 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=9.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00927 0.00909 -0.02446 ang. mom. [amu A/ps] : -18740.96458 257644.75399 161563.55590 kin. ener. [Kcal/mol] : 0.42781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17167.529 E(kin)=7669.953 temperature=275.673 | | Etotal =-24837.482 grad(E)=26.602 E(BOND)=3021.720 E(ANGL)=2237.287 | | E(DIHE)=3904.630 E(IMPR)=580.366 E(VDW )=1752.462 E(ELEC)=-36422.007 | | E(HARM)=0.000 E(CDIH)=18.852 E(NCS )=0.000 E(NOE )=69.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1207507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18014.665 E(kin)=7717.305 temperature=277.375 | | Etotal =-25731.970 grad(E)=25.531 E(BOND)=2863.555 E(ANGL)=2025.472 | | E(DIHE)=3913.358 E(IMPR)=394.537 E(VDW )=1915.513 E(ELEC)=-36929.182 | | E(HARM)=0.000 E(CDIH)=17.960 E(NCS )=0.000 E(NOE )=66.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17643.536 E(kin)=7755.448 temperature=278.746 | | Etotal =-25398.984 grad(E)=25.912 E(BOND)=2924.095 E(ANGL)=2099.919 | | E(DIHE)=3912.071 E(IMPR)=448.026 E(VDW )=1709.463 E(ELEC)=-36575.077 | | E(HARM)=0.000 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=65.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=246.552 E(kin)=42.890 temperature=1.542 | | Etotal =224.064 grad(E)=0.236 E(BOND)=40.340 E(ANGL)=52.373 | | E(DIHE)=7.520 E(IMPR)=37.105 E(VDW )=82.977 E(ELEC)=189.600 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=4.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1207667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18182.153 E(kin)=7689.338 temperature=276.370 | | Etotal =-25871.491 grad(E)=25.271 E(BOND)=2859.420 E(ANGL)=1993.985 | | E(DIHE)=3908.612 E(IMPR)=416.127 E(VDW )=1867.446 E(ELEC)=-37000.144 | | E(HARM)=0.000 E(CDIH)=17.236 E(NCS )=0.000 E(NOE )=65.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18129.390 E(kin)=7670.669 temperature=275.699 | | Etotal =-25800.059 grad(E)=25.536 E(BOND)=2874.535 E(ANGL)=2031.946 | | E(DIHE)=3909.254 E(IMPR)=421.263 E(VDW )=1890.261 E(ELEC)=-37011.199 | | E(HARM)=0.000 E(CDIH)=18.422 E(NCS )=0.000 E(NOE )=65.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.879 E(kin)=34.436 temperature=1.238 | | Etotal =46.284 grad(E)=0.158 E(BOND)=38.679 E(ANGL)=29.903 | | E(DIHE)=7.226 E(IMPR)=12.916 E(VDW )=21.027 E(ELEC)=37.429 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=5.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17886.463 E(kin)=7713.059 temperature=277.222 | | Etotal =-25599.522 grad(E)=25.724 E(BOND)=2899.315 E(ANGL)=2065.932 | | E(DIHE)=3910.663 E(IMPR)=434.644 E(VDW )=1799.862 E(ELEC)=-36793.138 | | E(HARM)=0.000 E(CDIH)=17.666 E(NCS )=0.000 E(NOE )=65.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=300.765 E(kin)=57.529 temperature=2.068 | | Etotal =257.660 grad(E)=0.275 E(BOND)=46.645 E(ANGL)=54.531 | | E(DIHE)=7.508 E(IMPR)=30.836 E(VDW )=108.792 E(ELEC)=257.342 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=5.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1208793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18309.345 E(kin)=7630.534 temperature=274.256 | | Etotal =-25939.879 grad(E)=25.569 E(BOND)=2861.351 E(ANGL)=2057.673 | | E(DIHE)=3902.645 E(IMPR)=440.734 E(VDW )=1803.419 E(ELEC)=-37085.062 | | E(HARM)=0.000 E(CDIH)=21.715 E(NCS )=0.000 E(NOE )=57.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18236.797 E(kin)=7666.204 temperature=275.538 | | Etotal =-25903.001 grad(E)=25.456 E(BOND)=2875.520 E(ANGL)=2031.245 | | E(DIHE)=3905.717 E(IMPR)=413.899 E(VDW )=1803.677 E(ELEC)=-37013.807 | | E(HARM)=0.000 E(CDIH)=17.851 E(NCS )=0.000 E(NOE )=62.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.053 E(kin)=34.845 temperature=1.252 | | Etotal =47.219 grad(E)=0.150 E(BOND)=40.847 E(ANGL)=37.895 | | E(DIHE)=8.922 E(IMPR)=14.022 E(VDW )=38.197 E(ELEC)=43.482 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=4.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18003.241 E(kin)=7697.441 temperature=276.661 | | Etotal =-25700.681 grad(E)=25.635 E(BOND)=2891.383 E(ANGL)=2054.370 | | E(DIHE)=3909.014 E(IMPR)=427.729 E(VDW )=1801.134 E(ELEC)=-36866.694 | | E(HARM)=0.000 E(CDIH)=17.728 E(NCS )=0.000 E(NOE )=64.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=296.483 E(kin)=55.668 temperature=2.001 | | Etotal =255.869 grad(E)=0.272 E(BOND)=46.179 E(ANGL)=52.235 | | E(DIHE)=8.339 E(IMPR)=28.197 E(VDW )=91.542 E(ELEC)=235.799 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=5.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1212080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18314.703 E(kin)=7623.338 temperature=273.997 | | Etotal =-25938.041 grad(E)=25.671 E(BOND)=2823.692 E(ANGL)=2106.788 | | E(DIHE)=3901.945 E(IMPR)=435.832 E(VDW )=1819.725 E(ELEC)=-37116.458 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=78.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18322.181 E(kin)=7653.016 temperature=275.064 | | Etotal =-25975.196 grad(E)=25.395 E(BOND)=2865.946 E(ANGL)=2019.567 | | E(DIHE)=3898.268 E(IMPR)=424.625 E(VDW )=1861.701 E(ELEC)=-37132.891 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=67.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.741 E(kin)=38.516 temperature=1.384 | | Etotal =39.050 grad(E)=0.200 E(BOND)=39.526 E(ANGL)=28.188 | | E(DIHE)=11.388 E(IMPR)=15.021 E(VDW )=23.574 E(ELEC)=31.061 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=5.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18082.976 E(kin)=7686.334 temperature=276.262 | | Etotal =-25769.310 grad(E)=25.575 E(BOND)=2885.024 E(ANGL)=2045.669 | | E(DIHE)=3906.328 E(IMPR)=426.953 E(VDW )=1816.276 E(ELEC)=-36933.243 | | E(HARM)=0.000 E(CDIH)=18.272 E(NCS )=0.000 E(NOE )=65.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=291.606 E(kin)=55.364 temperature=1.990 | | Etotal =252.216 grad(E)=0.276 E(BOND)=45.948 E(ANGL)=49.720 | | E(DIHE)=10.307 E(IMPR)=25.584 E(VDW )=84.331 E(ELEC)=235.008 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=5.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.01921 -0.04387 -0.01029 ang. mom. [amu A/ps] : 245592.17528-267008.56963 -25514.23691 kin. ener. [Kcal/mol] : 1.33827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18727.630 E(kin)=7047.709 temperature=253.308 | | Etotal =-25775.339 grad(E)=26.026 E(BOND)=2785.691 E(ANGL)=2173.216 | | E(DIHE)=3901.945 E(IMPR)=570.106 E(VDW )=1819.725 E(ELEC)=-37116.458 | | E(HARM)=0.000 E(CDIH)=11.528 E(NCS )=0.000 E(NOE )=78.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19694.031 E(kin)=6986.426 temperature=251.106 | | Etotal =-26680.457 grad(E)=24.615 E(BOND)=2761.713 E(ANGL)=1864.369 | | E(DIHE)=3916.972 E(IMPR)=404.893 E(VDW )=1751.612 E(ELEC)=-37468.798 | | E(HARM)=0.000 E(CDIH)=20.580 E(NCS )=0.000 E(NOE )=68.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19340.484 E(kin)=7071.620 temperature=254.168 | | Etotal =-26412.104 grad(E)=25.059 E(BOND)=2787.060 E(ANGL)=1942.041 | | E(DIHE)=3908.819 E(IMPR)=424.034 E(VDW )=1756.250 E(ELEC)=-37316.954 | | E(HARM)=0.000 E(CDIH)=18.988 E(NCS )=0.000 E(NOE )=67.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=285.294 E(kin)=72.709 temperature=2.613 | | Etotal =234.542 grad(E)=0.395 E(BOND)=47.050 E(ANGL)=63.167 | | E(DIHE)=8.871 E(IMPR)=33.596 E(VDW )=22.716 E(ELEC)=107.670 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=3.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1216915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19899.071 E(kin)=6999.814 temperature=251.587 | | Etotal =-26898.884 grad(E)=24.211 E(BOND)=2730.406 E(ANGL)=1833.073 | | E(DIHE)=3888.862 E(IMPR)=410.646 E(VDW )=1935.680 E(ELEC)=-37789.708 | | E(HARM)=0.000 E(CDIH)=28.414 E(NCS )=0.000 E(NOE )=63.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19786.860 E(kin)=6980.511 temperature=250.893 | | Etotal =-26767.371 grad(E)=24.663 E(BOND)=2738.815 E(ANGL)=1879.665 | | E(DIHE)=3902.734 E(IMPR)=396.156 E(VDW )=1881.009 E(ELEC)=-37649.926 | | E(HARM)=0.000 E(CDIH)=18.504 E(NCS )=0.000 E(NOE )=65.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.925 E(kin)=45.925 temperature=1.651 | | Etotal =74.319 grad(E)=0.278 E(BOND)=33.860 E(ANGL)=37.395 | | E(DIHE)=9.738 E(IMPR)=14.768 E(VDW )=58.634 E(ELEC)=91.032 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19563.672 E(kin)=7026.065 temperature=252.530 | | Etotal =-26589.737 grad(E)=24.861 E(BOND)=2762.938 E(ANGL)=1910.853 | | E(DIHE)=3905.776 E(IMPR)=410.095 E(VDW )=1818.629 E(ELEC)=-37483.440 | | E(HARM)=0.000 E(CDIH)=18.746 E(NCS )=0.000 E(NOE )=66.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=303.344 E(kin)=75.981 temperature=2.731 | | Etotal =248.637 grad(E)=0.395 E(BOND)=47.560 E(ANGL)=60.555 | | E(DIHE)=9.799 E(IMPR)=29.456 E(VDW )=76.604 E(ELEC)=194.055 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1221621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1224964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20042.327 E(kin)=6993.251 temperature=251.351 | | Etotal =-27035.577 grad(E)=24.315 E(BOND)=2707.878 E(ANGL)=1861.907 | | E(DIHE)=3898.078 E(IMPR)=402.324 E(VDW )=1980.592 E(ELEC)=-37973.631 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=72.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19996.896 E(kin)=6973.249 temperature=250.632 | | Etotal =-26970.145 grad(E)=24.520 E(BOND)=2725.182 E(ANGL)=1870.752 | | E(DIHE)=3904.078 E(IMPR)=391.676 E(VDW )=2018.952 E(ELEC)=-37960.474 | | E(HARM)=0.000 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=64.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.303 E(kin)=47.278 temperature=1.699 | | Etotal =54.858 grad(E)=0.290 E(BOND)=37.533 E(ANGL)=36.663 | | E(DIHE)=11.439 E(IMPR)=10.133 E(VDW )=30.067 E(ELEC)=50.589 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19708.080 E(kin)=7008.460 temperature=251.898 | | Etotal =-26716.540 grad(E)=24.748 E(BOND)=2750.352 E(ANGL)=1897.486 | | E(DIHE)=3905.210 E(IMPR)=403.955 E(VDW )=1885.404 E(ELEC)=-37642.452 | | E(HARM)=0.000 E(CDIH)=17.594 E(NCS )=0.000 E(NOE )=65.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=321.946 E(kin)=72.206 temperature=2.595 | | Etotal =272.717 grad(E)=0.397 E(BOND)=47.899 E(ANGL)=57.009 | | E(DIHE)=10.405 E(IMPR)=26.231 E(VDW )=114.591 E(ELEC)=276.636 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=4.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1231315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20053.578 E(kin)=6953.096 temperature=249.908 | | Etotal =-27006.673 grad(E)=24.549 E(BOND)=2744.934 E(ANGL)=1931.698 | | E(DIHE)=3900.270 E(IMPR)=396.768 E(VDW )=2077.696 E(ELEC)=-38124.072 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=54.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20067.548 E(kin)=6957.313 temperature=250.059 | | Etotal =-27024.861 grad(E)=24.442 E(BOND)=2719.521 E(ANGL)=1862.505 | | E(DIHE)=3903.711 E(IMPR)=396.539 E(VDW )=2018.117 E(ELEC)=-38006.643 | | E(HARM)=0.000 E(CDIH)=16.356 E(NCS )=0.000 E(NOE )=65.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.033 E(kin)=38.269 temperature=1.375 | | Etotal =39.690 grad(E)=0.143 E(BOND)=36.161 E(ANGL)=29.863 | | E(DIHE)=5.109 E(IMPR)=11.202 E(VDW )=64.206 E(ELEC)=70.785 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=4.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19797.947 E(kin)=6995.673 temperature=251.438 | | Etotal =-26793.620 grad(E)=24.671 E(BOND)=2742.645 E(ANGL)=1888.741 | | E(DIHE)=3904.836 E(IMPR)=402.101 E(VDW )=1918.582 E(ELEC)=-37733.499 | | E(HARM)=0.000 E(CDIH)=17.284 E(NCS )=0.000 E(NOE )=65.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=319.476 E(kin)=69.043 temperature=2.482 | | Etotal =272.027 grad(E)=0.376 E(BOND)=47.179 E(ANGL)=53.758 | | E(DIHE)=9.389 E(IMPR)=23.616 E(VDW )=119.085 E(ELEC)=288.994 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=4.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : -0.00830 0.00476 0.01449 ang. mom. [amu A/ps] : -27079.27651-119420.93895 20944.34827 kin. ener. [Kcal/mol] : 0.16818 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20654.331 E(kin)=6205.143 temperature=223.025 | | Etotal =-26859.474 grad(E)=25.091 E(BOND)=2708.346 E(ANGL)=1994.598 | | E(DIHE)=3900.270 E(IMPR)=517.655 E(VDW )=2077.696 E(ELEC)=-38124.072 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=54.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1232301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21421.907 E(kin)=6324.211 temperature=227.304 | | Etotal =-27746.118 grad(E)=23.934 E(BOND)=2589.575 E(ANGL)=1703.721 | | E(DIHE)=3913.659 E(IMPR)=385.174 E(VDW )=2084.276 E(ELEC)=-38507.262 | | E(HARM)=0.000 E(CDIH)=24.261 E(NCS )=0.000 E(NOE )=60.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21118.394 E(kin)=6356.028 temperature=228.448 | | Etotal =-27474.422 grad(E)=24.006 E(BOND)=2601.840 E(ANGL)=1784.309 | | E(DIHE)=3916.833 E(IMPR)=395.633 E(VDW )=2010.528 E(ELEC)=-38262.002 | | E(HARM)=0.000 E(CDIH)=18.267 E(NCS )=0.000 E(NOE )=60.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.460 E(kin)=49.722 temperature=1.787 | | Etotal =203.311 grad(E)=0.268 E(BOND)=36.315 E(ANGL)=59.036 | | E(DIHE)=5.258 E(IMPR)=25.486 E(VDW )=52.053 E(ELEC)=94.188 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=1.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1233953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21616.318 E(kin)=6315.909 temperature=227.006 | | Etotal =-27932.227 grad(E)=23.282 E(BOND)=2549.153 E(ANGL)=1717.028 | | E(DIHE)=3903.101 E(IMPR)=371.762 E(VDW )=2294.378 E(ELEC)=-38850.339 | | E(HARM)=0.000 E(CDIH)=23.893 E(NCS )=0.000 E(NOE )=58.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21547.083 E(kin)=6282.069 temperature=225.790 | | Etotal =-27829.152 grad(E)=23.612 E(BOND)=2564.317 E(ANGL)=1718.495 | | E(DIHE)=3912.438 E(IMPR)=380.160 E(VDW )=2190.001 E(ELEC)=-38671.465 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=60.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.591 E(kin)=33.940 temperature=1.220 | | Etotal =54.223 grad(E)=0.224 E(BOND)=32.525 E(ANGL)=27.076 | | E(DIHE)=10.100 E(IMPR)=13.047 E(VDW )=54.275 E(ELEC)=96.988 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=3.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21332.739 E(kin)=6319.048 temperature=227.119 | | Etotal =-27651.787 grad(E)=23.809 E(BOND)=2583.079 E(ANGL)=1751.402 | | E(DIHE)=3914.636 E(IMPR)=387.896 E(VDW )=2100.264 E(ELEC)=-38466.734 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=60.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=273.330 E(kin)=56.388 temperature=2.027 | | Etotal =231.508 grad(E)=0.316 E(BOND)=39.247 E(ANGL)=56.498 | | E(DIHE)=8.346 E(IMPR)=21.673 E(VDW )=104.308 E(ELEC)=225.951 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1237402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21719.972 E(kin)=6291.481 temperature=226.128 | | Etotal =-28011.453 grad(E)=23.279 E(BOND)=2553.147 E(ANGL)=1669.750 | | E(DIHE)=3905.979 E(IMPR)=354.568 E(VDW )=2265.592 E(ELEC)=-38846.684 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=72.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21675.923 E(kin)=6272.703 temperature=225.453 | | Etotal =-27948.627 grad(E)=23.462 E(BOND)=2562.414 E(ANGL)=1703.002 | | E(DIHE)=3902.603 E(IMPR)=369.588 E(VDW )=2284.214 E(ELEC)=-38846.499 | | E(HARM)=0.000 E(CDIH)=16.600 E(NCS )=0.000 E(NOE )=59.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.745 E(kin)=31.678 temperature=1.139 | | Etotal =37.474 grad(E)=0.212 E(BOND)=25.260 E(ANGL)=25.462 | | E(DIHE)=5.791 E(IMPR)=13.518 E(VDW )=27.185 E(ELEC)=32.546 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=5.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21447.134 E(kin)=6303.600 temperature=226.564 | | Etotal =-27750.733 grad(E)=23.693 E(BOND)=2576.191 E(ANGL)=1735.269 | | E(DIHE)=3910.625 E(IMPR)=381.794 E(VDW )=2161.581 E(ELEC)=-38593.322 | | E(HARM)=0.000 E(CDIH)=17.046 E(NCS )=0.000 E(NOE )=60.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=275.954 E(kin)=54.143 temperature=1.946 | | Etotal =236.177 grad(E)=0.329 E(BOND)=36.530 E(ANGL)=53.523 | | E(DIHE)=9.476 E(IMPR)=21.179 E(VDW )=122.553 E(ELEC)=257.756 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=3.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1238245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21752.113 E(kin)=6262.935 temperature=225.102 | | Etotal =-28015.047 grad(E)=23.351 E(BOND)=2523.865 E(ANGL)=1723.421 | | E(DIHE)=3924.240 E(IMPR)=370.339 E(VDW )=2116.725 E(ELEC)=-38744.003 | | E(HARM)=0.000 E(CDIH)=21.014 E(NCS )=0.000 E(NOE )=49.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21747.961 E(kin)=6263.606 temperature=225.126 | | Etotal =-28011.567 grad(E)=23.357 E(BOND)=2544.415 E(ANGL)=1706.373 | | E(DIHE)=3903.231 E(IMPR)=373.619 E(VDW )=2161.145 E(ELEC)=-38777.308 | | E(HARM)=0.000 E(CDIH)=18.071 E(NCS )=0.000 E(NOE )=58.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.039 E(kin)=34.164 temperature=1.228 | | Etotal =37.102 grad(E)=0.174 E(BOND)=21.835 E(ANGL)=24.696 | | E(DIHE)=6.897 E(IMPR)=8.454 E(VDW )=61.611 E(ELEC)=64.507 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=4.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21522.340 E(kin)=6293.601 temperature=226.204 | | Etotal =-27815.942 grad(E)=23.609 E(BOND)=2568.247 E(ANGL)=1728.045 | | E(DIHE)=3908.776 E(IMPR)=379.750 E(VDW )=2161.472 E(ELEC)=-38639.319 | | E(HARM)=0.000 E(CDIH)=17.302 E(NCS )=0.000 E(NOE )=59.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=272.363 E(kin)=52.824 temperature=1.899 | | Etotal =234.383 grad(E)=0.331 E(BOND)=36.185 E(ANGL)=49.574 | | E(DIHE)=9.460 E(IMPR)=19.152 E(VDW )=110.514 E(ELEC)=239.199 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=4.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00806 0.00008 0.01211 ang. mom. [amu A/ps] : -40459.55622 219229.93085-183129.29006 kin. ener. [Kcal/mol] : 0.11809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22460.181 E(kin)=5504.791 temperature=197.853 | | Etotal =-27964.971 grad(E)=23.473 E(BOND)=2490.111 E(ANGL)=1781.103 | | E(DIHE)=3924.240 E(IMPR)=396.487 E(VDW )=2116.725 E(ELEC)=-38744.003 | | E(HARM)=0.000 E(CDIH)=21.014 E(NCS )=0.000 E(NOE )=49.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23123.626 E(kin)=5652.501 temperature=203.162 | | Etotal =-28776.128 grad(E)=22.190 E(BOND)=2422.821 E(ANGL)=1534.115 | | E(DIHE)=3891.481 E(IMPR)=330.558 E(VDW )=2261.559 E(ELEC)=-39293.542 | | E(HARM)=0.000 E(CDIH)=13.026 E(NCS )=0.000 E(NOE )=63.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22850.763 E(kin)=5647.525 temperature=202.983 | | Etotal =-28498.287 grad(E)=22.666 E(BOND)=2423.036 E(ANGL)=1608.256 | | E(DIHE)=3896.601 E(IMPR)=355.927 E(VDW )=2122.850 E(ELEC)=-38983.647 | | E(HARM)=0.000 E(CDIH)=17.714 E(NCS )=0.000 E(NOE )=60.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=209.501 E(kin)=48.734 temperature=1.752 | | Etotal =186.467 grad(E)=0.247 E(BOND)=43.089 E(ANGL)=39.609 | | E(DIHE)=8.299 E(IMPR)=14.527 E(VDW )=71.103 E(ELEC)=168.958 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1240986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23326.928 E(kin)=5573.072 temperature=200.307 | | Etotal =-28900.000 grad(E)=22.141 E(BOND)=2404.181 E(ANGL)=1544.405 | | E(DIHE)=3907.132 E(IMPR)=357.822 E(VDW )=2331.979 E(ELEC)=-39515.642 | | E(HARM)=0.000 E(CDIH)=15.746 E(NCS )=0.000 E(NOE )=54.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23256.135 E(kin)=5587.728 temperature=200.834 | | Etotal =-28843.862 grad(E)=22.286 E(BOND)=2395.169 E(ANGL)=1557.293 | | E(DIHE)=3899.130 E(IMPR)=339.746 E(VDW )=2284.408 E(ELEC)=-39388.607 | | E(HARM)=0.000 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=53.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.374 E(kin)=40.201 temperature=1.445 | | Etotal =43.887 grad(E)=0.168 E(BOND)=29.539 E(ANGL)=19.484 | | E(DIHE)=5.400 E(IMPR)=9.336 E(VDW )=30.443 E(ELEC)=63.991 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=2.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23053.449 E(kin)=5617.626 temperature=201.908 | | Etotal =-28671.075 grad(E)=22.476 E(BOND)=2409.103 E(ANGL)=1582.775 | | E(DIHE)=3897.866 E(IMPR)=347.836 E(VDW )=2203.629 E(ELEC)=-39186.127 | | E(HARM)=0.000 E(CDIH)=16.810 E(NCS )=0.000 E(NOE )=57.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=253.005 E(kin)=53.754 temperature=1.932 | | Etotal =219.553 grad(E)=0.284 E(BOND)=39.481 E(ANGL)=40.293 | | E(DIHE)=7.114 E(IMPR)=14.648 E(VDW )=97.553 E(ELEC)=239.414 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1242997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1243745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23369.907 E(kin)=5585.907 temperature=200.768 | | Etotal =-28955.814 grad(E)=22.107 E(BOND)=2393.282 E(ANGL)=1585.852 | | E(DIHE)=3897.450 E(IMPR)=347.895 E(VDW )=2390.537 E(ELEC)=-39641.736 | | E(HARM)=0.000 E(CDIH)=15.158 E(NCS )=0.000 E(NOE )=55.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23354.165 E(kin)=5570.404 temperature=200.211 | | Etotal =-28924.570 grad(E)=22.178 E(BOND)=2390.417 E(ANGL)=1560.450 | | E(DIHE)=3900.037 E(IMPR)=342.870 E(VDW )=2346.229 E(ELEC)=-39539.593 | | E(HARM)=0.000 E(CDIH)=15.469 E(NCS )=0.000 E(NOE )=59.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.297 E(kin)=23.962 temperature=0.861 | | Etotal =25.751 grad(E)=0.163 E(BOND)=28.256 E(ANGL)=20.814 | | E(DIHE)=5.013 E(IMPR)=8.125 E(VDW )=33.359 E(ELEC)=27.408 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23153.688 E(kin)=5601.885 temperature=201.343 | | Etotal =-28755.573 grad(E)=22.377 E(BOND)=2402.874 E(ANGL)=1575.333 | | E(DIHE)=3898.589 E(IMPR)=346.181 E(VDW )=2251.162 E(ELEC)=-39303.949 | | E(HARM)=0.000 E(CDIH)=16.363 E(NCS )=0.000 E(NOE )=57.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.657 E(kin)=51.120 temperature=1.837 | | Etotal =215.955 grad(E)=0.287 E(BOND)=37.188 E(ANGL)=36.572 | | E(DIHE)=6.570 E(IMPR)=13.058 E(VDW )=105.991 E(ELEC)=257.346 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=5.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1244822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1246369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1248094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23394.145 E(kin)=5545.520 temperature=199.317 | | Etotal =-28939.665 grad(E)=22.218 E(BOND)=2428.079 E(ANGL)=1597.863 | | E(DIHE)=3888.309 E(IMPR)=338.458 E(VDW )=2338.553 E(ELEC)=-39609.734 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=61.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23400.004 E(kin)=5567.138 temperature=200.094 | | Etotal =-28967.143 grad(E)=22.111 E(BOND)=2389.792 E(ANGL)=1572.943 | | E(DIHE)=3901.894 E(IMPR)=341.779 E(VDW )=2365.902 E(ELEC)=-39609.930 | | E(HARM)=0.000 E(CDIH)=15.913 E(NCS )=0.000 E(NOE )=54.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.812 E(kin)=17.729 temperature=0.637 | | Etotal =19.108 grad(E)=0.088 E(BOND)=26.518 E(ANGL)=15.100 | | E(DIHE)=7.351 E(IMPR)=8.065 E(VDW )=11.610 E(ELEC)=24.368 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=3.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23215.267 E(kin)=5593.199 temperature=201.030 | | Etotal =-28808.465 grad(E)=22.310 E(BOND)=2399.604 E(ANGL)=1574.736 | | E(DIHE)=3899.415 E(IMPR)=345.080 E(VDW )=2279.847 E(ELEC)=-39380.444 | | E(HARM)=0.000 E(CDIH)=16.251 E(NCS )=0.000 E(NOE )=57.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=241.962 E(kin)=47.591 temperature=1.711 | | Etotal =208.474 grad(E)=0.277 E(BOND)=35.286 E(ANGL)=32.576 | | E(DIHE)=6.923 E(IMPR)=12.157 E(VDW )=104.536 E(ELEC)=259.564 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : -0.03066 -0.00943 -0.00537 ang. mom. [amu A/ps] : -85561.59194 -37733.24808 19036.79834 kin. ener. [Kcal/mol] : 0.58994 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-24056.073 E(kin)=4848.403 temperature=174.261 | | Etotal =-28904.476 grad(E)=22.291 E(BOND)=2397.421 E(ANGL)=1652.467 | | E(DIHE)=3888.309 E(IMPR)=349.702 E(VDW )=2338.553 E(ELEC)=-39609.734 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=61.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1248064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1248268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24811.760 E(kin)=4890.194 temperature=175.763 | | Etotal =-29701.955 grad(E)=20.905 E(BOND)=2285.765 E(ANGL)=1426.747 | | E(DIHE)=3893.082 E(IMPR)=317.219 E(VDW )=2377.894 E(ELEC)=-40072.292 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=57.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24523.326 E(kin)=4961.379 temperature=178.322 | | Etotal =-29484.705 grad(E)=21.145 E(BOND)=2271.984 E(ANGL)=1448.062 | | E(DIHE)=3890.814 E(IMPR)=325.353 E(VDW )=2302.690 E(ELEC)=-39793.251 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=55.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.031 E(kin)=51.009 temperature=1.833 | | Etotal =198.520 grad(E)=0.328 E(BOND)=36.976 E(ANGL)=42.898 | | E(DIHE)=5.908 E(IMPR)=10.186 E(VDW )=31.184 E(ELEC)=123.591 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=4.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1248742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1249381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1250097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24983.626 E(kin)=4877.088 temperature=175.292 | | Etotal =-29860.714 grad(E)=20.604 E(BOND)=2268.986 E(ANGL)=1379.113 | | E(DIHE)=3901.739 E(IMPR)=320.860 E(VDW )=2408.366 E(ELEC)=-40213.202 | | E(HARM)=0.000 E(CDIH)=17.457 E(NCS )=0.000 E(NOE )=55.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24898.187 E(kin)=4889.332 temperature=175.732 | | Etotal =-29787.519 grad(E)=20.764 E(BOND)=2246.711 E(ANGL)=1407.376 | | E(DIHE)=3896.515 E(IMPR)=311.923 E(VDW )=2456.056 E(ELEC)=-40177.348 | | E(HARM)=0.000 E(CDIH)=14.915 E(NCS )=0.000 E(NOE )=56.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.395 E(kin)=31.010 temperature=1.115 | | Etotal =53.906 grad(E)=0.203 E(BOND)=26.733 E(ANGL)=24.399 | | E(DIHE)=4.858 E(IMPR)=9.364 E(VDW )=32.257 E(ELEC)=70.612 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=4.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24710.757 E(kin)=4925.355 temperature=177.027 | | Etotal =-29636.112 grad(E)=20.954 E(BOND)=2259.348 E(ANGL)=1427.719 | | E(DIHE)=3893.665 E(IMPR)=318.638 E(VDW )=2379.373 E(ELEC)=-39985.300 | | E(HARM)=0.000 E(CDIH)=14.704 E(NCS )=0.000 E(NOE )=55.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.994 E(kin)=55.493 temperature=1.995 | | Etotal =209.957 grad(E)=0.332 E(BOND)=34.650 E(ANGL)=40.393 | | E(DIHE)=6.114 E(IMPR)=11.866 E(VDW )=82.986 E(ELEC)=216.825 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=4.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1250696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1251829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24980.064 E(kin)=4888.667 temperature=175.708 | | Etotal =-29868.730 grad(E)=20.452 E(BOND)=2239.449 E(ANGL)=1374.816 | | E(DIHE)=3903.258 E(IMPR)=322.867 E(VDW )=2397.142 E(ELEC)=-40176.392 | | E(HARM)=0.000 E(CDIH)=12.512 E(NCS )=0.000 E(NOE )=57.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24974.815 E(kin)=4868.194 temperature=174.972 | | Etotal =-29843.009 grad(E)=20.683 E(BOND)=2229.446 E(ANGL)=1395.958 | | E(DIHE)=3900.118 E(IMPR)=309.684 E(VDW )=2401.811 E(ELEC)=-40152.635 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=57.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.042 E(kin)=29.280 temperature=1.052 | | Etotal =32.579 grad(E)=0.205 E(BOND)=29.080 E(ANGL)=20.236 | | E(DIHE)=6.445 E(IMPR)=12.035 E(VDW )=6.483 E(ELEC)=28.706 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=1.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24798.776 E(kin)=4906.302 temperature=176.342 | | Etotal =-29705.078 grad(E)=20.864 E(BOND)=2249.380 E(ANGL)=1417.132 | | E(DIHE)=3895.816 E(IMPR)=315.653 E(VDW )=2386.852 E(ELEC)=-40041.078 | | E(HARM)=0.000 E(CDIH)=14.958 E(NCS )=0.000 E(NOE )=56.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=240.633 E(kin)=55.361 temperature=1.990 | | Etotal =198.127 grad(E)=0.323 E(BOND)=35.791 E(ANGL)=38.058 | | E(DIHE)=6.930 E(IMPR)=12.648 E(VDW )=68.681 E(ELEC)=194.523 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=3.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1253048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1254779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1256716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24980.211 E(kin)=4842.862 temperature=174.062 | | Etotal =-29823.072 grad(E)=20.768 E(BOND)=2232.905 E(ANGL)=1396.104 | | E(DIHE)=3891.486 E(IMPR)=338.961 E(VDW )=2388.491 E(ELEC)=-40145.553 | | E(HARM)=0.000 E(CDIH)=18.048 E(NCS )=0.000 E(NOE )=56.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24967.260 E(kin)=4868.837 temperature=174.995 | | Etotal =-29836.097 grad(E)=20.697 E(BOND)=2228.970 E(ANGL)=1406.897 | | E(DIHE)=3896.766 E(IMPR)=318.519 E(VDW )=2389.032 E(ELEC)=-40141.307 | | E(HARM)=0.000 E(CDIH)=15.171 E(NCS )=0.000 E(NOE )=49.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.599 E(kin)=30.522 temperature=1.097 | | Etotal =32.020 grad(E)=0.208 E(BOND)=33.119 E(ANGL)=19.568 | | E(DIHE)=5.401 E(IMPR)=9.810 E(VDW )=13.650 E(ELEC)=29.682 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24840.897 E(kin)=4896.936 temperature=176.005 | | Etotal =-29737.833 grad(E)=20.822 E(BOND)=2244.278 E(ANGL)=1414.573 | | E(DIHE)=3896.053 E(IMPR)=316.370 E(VDW )=2387.397 E(ELEC)=-40066.135 | | E(HARM)=0.000 E(CDIH)=15.011 E(NCS )=0.000 E(NOE )=54.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=220.859 E(kin)=52.865 temperature=1.900 | | Etotal =181.427 grad(E)=0.307 E(BOND)=36.236 E(ANGL)=34.665 | | E(DIHE)=6.594 E(IMPR)=12.066 E(VDW )=59.877 E(ELEC)=174.594 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=4.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00505 -0.01425 0.01221 ang. mom. [amu A/ps] : -30672.55024 255537.53914 152563.18031 kin. ener. [Kcal/mol] : 0.21062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-25572.276 E(kin)=4208.573 temperature=151.264 | | Etotal =-29780.849 grad(E)=20.886 E(BOND)=2217.712 E(ANGL)=1443.577 | | E(DIHE)=3891.486 E(IMPR)=348.905 E(VDW )=2388.491 E(ELEC)=-40145.553 | | E(HARM)=0.000 E(CDIH)=18.048 E(NCS )=0.000 E(NOE )=56.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1257766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26408.552 E(kin)=4236.162 temperature=152.256 | | Etotal =-30644.714 grad(E)=19.359 E(BOND)=2085.034 E(ANGL)=1243.581 | | E(DIHE)=3891.576 E(IMPR)=284.766 E(VDW )=2532.369 E(ELEC)=-40751.701 | | E(HARM)=0.000 E(CDIH)=17.973 E(NCS )=0.000 E(NOE )=51.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26090.523 E(kin)=4275.623 temperature=153.674 | | Etotal =-30366.146 grad(E)=19.871 E(BOND)=2130.105 E(ANGL)=1315.004 | | E(DIHE)=3884.380 E(IMPR)=301.867 E(VDW )=2399.322 E(ELEC)=-40459.131 | | E(HARM)=0.000 E(CDIH)=15.134 E(NCS )=0.000 E(NOE )=47.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=256.894 E(kin)=52.916 temperature=1.902 | | Etotal =216.805 grad(E)=0.341 E(BOND)=41.680 E(ANGL)=42.602 | | E(DIHE)=3.928 E(IMPR)=12.828 E(VDW )=60.522 E(ELEC)=194.733 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=2.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1259202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26604.553 E(kin)=4177.594 temperature=150.151 | | Etotal =-30782.147 grad(E)=19.186 E(BOND)=2104.289 E(ANGL)=1276.502 | | E(DIHE)=3880.999 E(IMPR)=298.907 E(VDW )=2685.386 E(ELEC)=-41096.680 | | E(HARM)=0.000 E(CDIH)=14.982 E(NCS )=0.000 E(NOE )=53.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26514.934 E(kin)=4195.664 temperature=150.800 | | Etotal =-30710.598 grad(E)=19.375 E(BOND)=2091.991 E(ANGL)=1252.276 | | E(DIHE)=3881.706 E(IMPR)=287.593 E(VDW )=2638.646 E(ELEC)=-40931.797 | | E(HARM)=0.000 E(CDIH)=15.633 E(NCS )=0.000 E(NOE )=53.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.452 E(kin)=22.879 temperature=0.822 | | Etotal =54.710 grad(E)=0.139 E(BOND)=28.308 E(ANGL)=22.129 | | E(DIHE)=4.590 E(IMPR)=9.604 E(VDW )=52.477 E(ELEC)=102.327 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=1.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26302.728 E(kin)=4235.644 temperature=152.237 | | Etotal =-30538.372 grad(E)=19.623 E(BOND)=2111.048 E(ANGL)=1283.640 | | E(DIHE)=3883.043 E(IMPR)=294.730 E(VDW )=2518.984 E(ELEC)=-40695.464 | | E(HARM)=0.000 E(CDIH)=15.383 E(NCS )=0.000 E(NOE )=50.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=281.881 E(kin)=57.098 temperature=2.052 | | Etotal =233.796 grad(E)=0.359 E(BOND)=40.403 E(ANGL)=46.217 | | E(DIHE)=4.476 E(IMPR)=13.391 E(VDW )=132.391 E(ELEC)=282.930 | | E(HARM)=0.000 E(CDIH)=1.894 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1262291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1263746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26603.371 E(kin)=4173.074 temperature=149.988 | | Etotal =-30776.445 grad(E)=19.382 E(BOND)=2122.000 E(ANGL)=1265.717 | | E(DIHE)=3882.953 E(IMPR)=282.522 E(VDW )=2726.146 E(ELEC)=-41125.108 | | E(HARM)=0.000 E(CDIH)=13.923 E(NCS )=0.000 E(NOE )=55.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26610.007 E(kin)=4173.661 temperature=150.009 | | Etotal =-30783.668 grad(E)=19.268 E(BOND)=2088.882 E(ANGL)=1249.024 | | E(DIHE)=3880.001 E(IMPR)=280.705 E(VDW )=2736.702 E(ELEC)=-41085.594 | | E(HARM)=0.000 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=52.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.272 E(kin)=22.605 temperature=0.812 | | Etotal =24.596 grad(E)=0.172 E(BOND)=33.295 E(ANGL)=18.551 | | E(DIHE)=5.493 E(IMPR)=9.613 E(VDW )=16.348 E(ELEC)=30.713 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26405.155 E(kin)=4214.983 temperature=151.495 | | Etotal =-30620.137 grad(E)=19.505 E(BOND)=2103.659 E(ANGL)=1272.101 | | E(DIHE)=3882.029 E(IMPR)=290.055 E(VDW )=2591.557 E(ELEC)=-40825.507 | | E(HARM)=0.000 E(CDIH)=15.117 E(NCS )=0.000 E(NOE )=50.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=272.009 E(kin)=56.547 temperature=2.032 | | Etotal =223.636 grad(E)=0.352 E(BOND)=39.585 E(ANGL)=42.485 | | E(DIHE)=5.047 E(IMPR)=13.931 E(VDW )=149.357 E(ELEC)=295.809 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=3.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1264813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1266206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1266612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26639.724 E(kin)=4173.082 temperature=149.989 | | Etotal =-30812.805 grad(E)=19.259 E(BOND)=2136.359 E(ANGL)=1265.967 | | E(DIHE)=3887.990 E(IMPR)=291.193 E(VDW )=2664.454 E(ELEC)=-41127.155 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=52.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26636.150 E(kin)=4177.806 temperature=150.158 | | Etotal =-30813.957 grad(E)=19.239 E(BOND)=2088.769 E(ANGL)=1260.686 | | E(DIHE)=3892.938 E(IMPR)=284.583 E(VDW )=2649.468 E(ELEC)=-41054.359 | | E(HARM)=0.000 E(CDIH)=12.884 E(NCS )=0.000 E(NOE )=51.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.757 E(kin)=19.055 temperature=0.685 | | Etotal =21.092 grad(E)=0.119 E(BOND)=26.279 E(ANGL)=18.308 | | E(DIHE)=5.813 E(IMPR)=6.500 E(VDW )=35.113 E(ELEC)=39.785 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=3.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26462.903 E(kin)=4205.689 temperature=151.161 | | Etotal =-30668.592 grad(E)=19.438 E(BOND)=2099.937 E(ANGL)=1269.247 | | E(DIHE)=3884.756 E(IMPR)=288.687 E(VDW )=2606.035 E(ELEC)=-40882.720 | | E(HARM)=0.000 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=50.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=256.044 E(kin)=52.422 temperature=1.884 | | Etotal =211.340 grad(E)=0.331 E(BOND)=37.275 E(ANGL)=38.236 | | E(DIHE)=7.062 E(IMPR)=12.717 E(VDW )=132.920 E(ELEC)=275.396 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=3.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : -0.00966 -0.00703 0.01558 ang. mom. [amu A/ps] : 138557.91333 -44552.29918 23459.95996 kin. ener. [Kcal/mol] : 0.21491 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-27291.765 E(kin)=3468.180 temperature=124.653 | | Etotal =-30759.945 grad(E)=19.421 E(BOND)=2136.359 E(ANGL)=1311.956 | | E(DIHE)=3887.990 E(IMPR)=298.063 E(VDW )=2664.454 E(ELEC)=-41127.155 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=52.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1267251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1267501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28038.393 E(kin)=3522.224 temperature=126.596 | | Etotal =-31560.618 grad(E)=17.696 E(BOND)=1954.684 E(ANGL)=1112.583 | | E(DIHE)=3883.830 E(IMPR)=258.678 E(VDW )=2731.603 E(ELEC)=-41570.844 | | E(HARM)=0.000 E(CDIH)=13.375 E(NCS )=0.000 E(NOE )=55.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27751.321 E(kin)=3569.450 temperature=128.293 | | Etotal =-31320.770 grad(E)=18.148 E(BOND)=1981.371 E(ANGL)=1161.029 | | E(DIHE)=3889.719 E(IMPR)=269.115 E(VDW )=2630.178 E(ELEC)=-41315.751 | | E(HARM)=0.000 E(CDIH)=13.956 E(NCS )=0.000 E(NOE )=49.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.557 E(kin)=51.855 temperature=1.864 | | Etotal =204.396 grad(E)=0.416 E(BOND)=37.526 E(ANGL)=44.124 | | E(DIHE)=4.537 E(IMPR)=8.113 E(VDW )=36.764 E(ELEC)=139.436 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1267917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1268349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28149.243 E(kin)=3506.874 temperature=126.044 | | Etotal =-31656.117 grad(E)=17.490 E(BOND)=1986.398 E(ANGL)=1085.373 | | E(DIHE)=3888.444 E(IMPR)=254.535 E(VDW )=2905.921 E(ELEC)=-41840.535 | | E(HARM)=0.000 E(CDIH)=14.027 E(NCS )=0.000 E(NOE )=49.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28105.200 E(kin)=3490.518 temperature=125.456 | | Etotal =-31595.718 grad(E)=17.728 E(BOND)=1953.584 E(ANGL)=1105.315 | | E(DIHE)=3885.494 E(IMPR)=251.857 E(VDW )=2832.907 E(ELEC)=-41690.611 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=52.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.465 E(kin)=28.836 temperature=1.036 | | Etotal =40.325 grad(E)=0.269 E(BOND)=25.370 E(ANGL)=22.995 | | E(DIHE)=4.333 E(IMPR)=6.796 E(VDW )=43.942 E(ELEC)=78.694 | | E(HARM)=0.000 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=1.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27928.260 E(kin)=3529.984 temperature=126.874 | | Etotal =-31458.244 grad(E)=17.938 E(BOND)=1967.477 E(ANGL)=1133.172 | | E(DIHE)=3887.607 E(IMPR)=260.486 E(VDW )=2731.543 E(ELEC)=-41503.181 | | E(HARM)=0.000 E(CDIH)=13.670 E(NCS )=0.000 E(NOE )=50.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=244.441 E(kin)=57.600 temperature=2.070 | | Etotal =201.497 grad(E)=0.409 E(BOND)=34.913 E(ANGL)=44.876 | | E(DIHE)=4.914 E(IMPR)=11.422 E(VDW )=109.161 E(ELEC)=218.969 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1269094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1270039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1270900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28166.035 E(kin)=3489.635 temperature=125.424 | | Etotal =-31655.670 grad(E)=17.488 E(BOND)=1936.697 E(ANGL)=1084.916 | | E(DIHE)=3882.374 E(IMPR)=271.277 E(VDW )=2804.535 E(ELEC)=-41697.586 | | E(HARM)=0.000 E(CDIH)=11.833 E(NCS )=0.000 E(NOE )=50.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28184.914 E(kin)=3479.502 temperature=125.060 | | Etotal =-31664.416 grad(E)=17.619 E(BOND)=1945.031 E(ANGL)=1096.121 | | E(DIHE)=3887.909 E(IMPR)=257.454 E(VDW )=2875.145 E(ELEC)=-41791.514 | | E(HARM)=0.000 E(CDIH)=13.558 E(NCS )=0.000 E(NOE )=51.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.117 E(kin)=23.740 temperature=0.853 | | Etotal =26.964 grad(E)=0.182 E(BOND)=21.245 E(ANGL)=14.874 | | E(DIHE)=5.109 E(IMPR)=6.789 E(VDW )=33.556 E(ELEC)=54.153 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=1.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28013.812 E(kin)=3513.157 temperature=126.270 | | Etotal =-31526.968 grad(E)=17.832 E(BOND)=1959.995 E(ANGL)=1120.821 | | E(DIHE)=3887.707 E(IMPR)=259.476 E(VDW )=2779.410 E(ELEC)=-41599.292 | | E(HARM)=0.000 E(CDIH)=13.633 E(NCS )=0.000 E(NOE )=51.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.602 E(kin)=54.461 temperature=1.957 | | Etotal =191.718 grad(E)=0.381 E(BOND)=32.788 E(ANGL)=41.490 | | E(DIHE)=4.982 E(IMPR)=10.217 E(VDW )=113.587 E(ELEC)=226.754 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=3.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1272083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1273102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28149.239 E(kin)=3476.896 temperature=124.966 | | Etotal =-31626.135 grad(E)=17.568 E(BOND)=1954.420 E(ANGL)=1107.258 | | E(DIHE)=3877.022 E(IMPR)=262.532 E(VDW )=2696.056 E(ELEC)=-41586.341 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=49.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28169.013 E(kin)=3475.781 temperature=124.926 | | Etotal =-31644.795 grad(E)=17.643 E(BOND)=1944.804 E(ANGL)=1103.002 | | E(DIHE)=3873.008 E(IMPR)=261.249 E(VDW )=2738.153 E(ELEC)=-41626.406 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=48.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.605 E(kin)=17.578 temperature=0.632 | | Etotal =19.968 grad(E)=0.125 E(BOND)=17.938 E(ANGL)=19.494 | | E(DIHE)=5.909 E(IMPR)=5.571 E(VDW )=35.130 E(ELEC)=41.218 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=2.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28052.612 E(kin)=3503.813 temperature=125.934 | | Etotal =-31556.425 grad(E)=17.785 E(BOND)=1956.197 E(ANGL)=1116.367 | | E(DIHE)=3884.032 E(IMPR)=259.919 E(VDW )=2769.096 E(ELEC)=-41606.070 | | E(HARM)=0.000 E(CDIH)=13.573 E(NCS )=0.000 E(NOE )=50.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.210 E(kin)=50.633 temperature=1.820 | | Etotal =173.981 grad(E)=0.345 E(BOND)=30.496 E(ANGL)=38.021 | | E(DIHE)=8.237 E(IMPR)=9.308 E(VDW )=101.509 E(ELEC)=197.802 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=3.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00974 0.00092 0.02034 ang. mom. [amu A/ps] :-144816.80081 159917.62106 -50386.00913 kin. ener. [Kcal/mol] : 0.28402 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-28791.171 E(kin)=2798.790 temperature=100.594 | | Etotal =-31589.961 grad(E)=17.676 E(BOND)=1954.420 E(ANGL)=1143.431 | | E(DIHE)=3877.022 E(IMPR)=262.532 E(VDW )=2696.056 E(ELEC)=-41586.341 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=49.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1273499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1273950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29569.465 E(kin)=2834.441 temperature=101.875 | | Etotal =-32403.906 grad(E)=15.780 E(BOND)=1803.507 E(ANGL)=975.988 | | E(DIHE)=3880.218 E(IMPR)=238.002 E(VDW )=2890.403 E(ELEC)=-42256.616 | | E(HARM)=0.000 E(CDIH)=11.508 E(NCS )=0.000 E(NOE )=53.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29284.371 E(kin)=2877.192 temperature=103.412 | | Etotal =-32161.563 grad(E)=16.267 E(BOND)=1815.098 E(ANGL)=998.165 | | E(DIHE)=3875.063 E(IMPR)=243.169 E(VDW )=2735.903 E(ELEC)=-41891.756 | | E(HARM)=0.000 E(CDIH)=13.312 E(NCS )=0.000 E(NOE )=49.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=239.865 E(kin)=54.121 temperature=1.945 | | Etotal =199.086 grad(E)=0.407 E(BOND)=30.825 E(ANGL)=43.303 | | E(DIHE)=4.817 E(IMPR)=7.633 E(VDW )=70.312 E(ELEC)=203.247 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=2.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1274363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1275335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29697.868 E(kin)=2778.476 temperature=99.864 | | Etotal =-32476.344 grad(E)=15.517 E(BOND)=1833.192 E(ANGL)=949.619 | | E(DIHE)=3881.822 E(IMPR)=218.999 E(VDW )=3092.815 E(ELEC)=-42514.831 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=47.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29656.728 E(kin)=2796.156 temperature=100.499 | | Etotal =-32452.884 grad(E)=15.754 E(BOND)=1788.110 E(ANGL)=945.371 | | E(DIHE)=3886.006 E(IMPR)=231.027 E(VDW )=3049.002 E(ELEC)=-42413.161 | | E(HARM)=0.000 E(CDIH)=11.979 E(NCS )=0.000 E(NOE )=48.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.960 E(kin)=24.299 temperature=0.873 | | Etotal =34.280 grad(E)=0.225 E(BOND)=27.336 E(ANGL)=19.784 | | E(DIHE)=4.518 E(IMPR)=7.044 E(VDW )=57.057 E(ELEC)=83.525 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=2.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29470.550 E(kin)=2836.674 temperature=101.956 | | Etotal =-32307.224 grad(E)=16.010 E(BOND)=1801.604 E(ANGL)=971.768 | | E(DIHE)=3880.534 E(IMPR)=237.098 E(VDW )=2892.453 E(ELEC)=-42152.458 | | E(HARM)=0.000 E(CDIH)=12.645 E(NCS )=0.000 E(NOE )=49.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=253.064 E(kin)=58.322 temperature=2.096 | | Etotal =204.015 grad(E)=0.417 E(BOND)=32.106 E(ANGL)=42.780 | | E(DIHE)=7.193 E(IMPR)=9.528 E(VDW )=169.137 E(ELEC)=303.494 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=2.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1275662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1276294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29741.026 E(kin)=2808.426 temperature=100.940 | | Etotal =-32549.452 grad(E)=15.440 E(BOND)=1781.252 E(ANGL)=923.910 | | E(DIHE)=3884.678 E(IMPR)=231.661 E(VDW )=3017.007 E(ELEC)=-42450.860 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=50.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29712.786 E(kin)=2788.441 temperature=100.222 | | Etotal =-32501.227 grad(E)=15.677 E(BOND)=1787.230 E(ANGL)=943.648 | | E(DIHE)=3884.706 E(IMPR)=223.556 E(VDW )=3034.366 E(ELEC)=-42434.741 | | E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=47.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.798 E(kin)=18.792 temperature=0.675 | | Etotal =25.594 grad(E)=0.180 E(BOND)=24.863 E(ANGL)=17.867 | | E(DIHE)=3.232 E(IMPR)=7.424 E(VDW )=20.731 E(ELEC)=31.300 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29551.295 E(kin)=2820.596 temperature=101.378 | | Etotal =-32371.891 grad(E)=15.899 E(BOND)=1796.813 E(ANGL)=962.395 | | E(DIHE)=3881.925 E(IMPR)=232.584 E(VDW )=2939.757 E(ELEC)=-42246.553 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=48.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=236.256 E(kin)=53.874 temperature=1.936 | | Etotal =190.605 grad(E)=0.389 E(BOND)=30.646 E(ANGL)=38.758 | | E(DIHE)=6.469 E(IMPR)=10.938 E(VDW )=153.917 E(ELEC)=281.851 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=2.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1276821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29683.156 E(kin)=2767.436 temperature=99.467 | | Etotal =-32450.592 grad(E)=15.824 E(BOND)=1797.883 E(ANGL)=978.879 | | E(DIHE)=3882.281 E(IMPR)=224.587 E(VDW )=2928.724 E(ELEC)=-42325.653 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=52.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29721.076 E(kin)=2774.774 temperature=99.731 | | Etotal =-32495.850 grad(E)=15.680 E(BOND)=1782.780 E(ANGL)=964.852 | | E(DIHE)=3886.114 E(IMPR)=230.546 E(VDW )=2964.834 E(ELEC)=-42384.514 | | E(HARM)=0.000 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=47.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.099 E(kin)=15.482 temperature=0.556 | | Etotal =29.328 grad(E)=0.153 E(BOND)=25.031 E(ANGL)=19.415 | | E(DIHE)=5.631 E(IMPR)=5.076 E(VDW )=20.314 E(ELEC)=35.354 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29593.741 E(kin)=2809.141 temperature=100.966 | | Etotal =-32402.881 grad(E)=15.844 E(BOND)=1793.305 E(ANGL)=963.009 | | E(DIHE)=3882.972 E(IMPR)=232.075 E(VDW )=2946.026 E(ELEC)=-42281.043 | | E(HARM)=0.000 E(CDIH)=12.423 E(NCS )=0.000 E(NOE )=48.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.692 E(kin)=51.287 temperature=1.843 | | Etotal =174.195 grad(E)=0.358 E(BOND)=29.966 E(ANGL)=34.957 | | E(DIHE)=6.527 E(IMPR)=9.847 E(VDW )=134.122 E(ELEC)=251.915 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=2.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : -0.02702 0.00679 0.00060 ang. mom. [amu A/ps] : 121508.43645 220573.85493 114212.71914 kin. ener. [Kcal/mol] : 0.43315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-30349.832 E(kin)=2100.759 temperature=75.505 | | Etotal =-32450.592 grad(E)=15.824 E(BOND)=1797.883 E(ANGL)=978.879 | | E(DIHE)=3882.281 E(IMPR)=224.587 E(VDW )=2928.724 E(ELEC)=-42325.653 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=52.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1276876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1277089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31141.991 E(kin)=2118.464 temperature=76.142 | | Etotal =-33260.455 grad(E)=13.599 E(BOND)=1644.321 E(ANGL)=784.742 | | E(DIHE)=3874.272 E(IMPR)=195.697 E(VDW )=3039.197 E(ELEC)=-42862.310 | | E(HARM)=0.000 E(CDIH)=12.074 E(NCS )=0.000 E(NOE )=51.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30842.253 E(kin)=2182.812 temperature=78.454 | | Etotal =-33025.065 grad(E)=14.154 E(BOND)=1657.369 E(ANGL)=855.603 | | E(DIHE)=3879.053 E(IMPR)=206.749 E(VDW )=2920.260 E(ELEC)=-42602.267 | | E(HARM)=0.000 E(CDIH)=11.521 E(NCS )=0.000 E(NOE )=46.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=243.616 E(kin)=51.103 temperature=1.837 | | Etotal =205.091 grad(E)=0.449 E(BOND)=45.993 E(ANGL)=42.095 | | E(DIHE)=5.304 E(IMPR)=4.996 E(VDW )=44.221 E(ELEC)=155.796 | | E(HARM)=0.000 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1277231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1277899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31203.455 E(kin)=2080.803 temperature=74.788 | | Etotal =-33284.258 grad(E)=13.536 E(BOND)=1667.427 E(ANGL)=798.944 | | E(DIHE)=3865.294 E(IMPR)=202.015 E(VDW )=3208.913 E(ELEC)=-43083.159 | | E(HARM)=0.000 E(CDIH)=12.941 E(NCS )=0.000 E(NOE )=43.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31193.330 E(kin)=2093.103 temperature=75.230 | | Etotal =-33286.433 grad(E)=13.618 E(BOND)=1627.523 E(ANGL)=803.343 | | E(DIHE)=3876.141 E(IMPR)=193.483 E(VDW )=3131.559 E(ELEC)=-42978.392 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=47.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.770 E(kin)=20.753 temperature=0.746 | | Etotal =23.738 grad(E)=0.174 E(BOND)=29.173 E(ANGL)=14.451 | | E(DIHE)=2.996 E(IMPR)=3.520 E(VDW )=48.101 E(ELEC)=60.987 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=3.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31017.791 E(kin)=2137.958 temperature=76.842 | | Etotal =-33155.749 grad(E)=13.886 E(BOND)=1642.446 E(ANGL)=829.473 | | E(DIHE)=3877.597 E(IMPR)=200.116 E(VDW )=3025.909 E(ELEC)=-42790.330 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=47.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=246.381 E(kin)=59.439 temperature=2.136 | | Etotal =195.937 grad(E)=0.434 E(BOND)=41.302 E(ANGL)=40.904 | | E(DIHE)=4.546 E(IMPR)=7.917 E(VDW )=115.310 E(ELEC)=222.179 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1278908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1279286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31232.429 E(kin)=2088.080 temperature=75.050 | | Etotal =-33320.509 grad(E)=13.452 E(BOND)=1651.207 E(ANGL)=780.628 | | E(DIHE)=3865.732 E(IMPR)=204.102 E(VDW )=3074.401 E(ELEC)=-42958.801 | | E(HARM)=0.000 E(CDIH)=13.575 E(NCS )=0.000 E(NOE )=48.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31228.889 E(kin)=2090.491 temperature=75.136 | | Etotal =-33319.380 grad(E)=13.561 E(BOND)=1621.991 E(ANGL)=796.030 | | E(DIHE)=3873.045 E(IMPR)=196.838 E(VDW )=3160.122 E(ELEC)=-43024.160 | | E(HARM)=0.000 E(CDIH)=11.743 E(NCS )=0.000 E(NOE )=45.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.498 E(kin)=16.927 temperature=0.608 | | Etotal =18.568 grad(E)=0.159 E(BOND)=27.934 E(ANGL)=14.733 | | E(DIHE)=3.841 E(IMPR)=6.844 E(VDW )=45.454 E(ELEC)=57.704 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=2.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-31088.157 E(kin)=2122.135 temperature=76.274 | | Etotal =-33210.293 grad(E)=13.778 E(BOND)=1635.628 E(ANGL)=818.326 | | E(DIHE)=3876.080 E(IMPR)=199.023 E(VDW )=3070.647 E(ELEC)=-42868.273 | | E(HARM)=0.000 E(CDIH)=11.795 E(NCS )=0.000 E(NOE )=46.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.572 E(kin)=54.328 temperature=1.953 | | Etotal =177.930 grad(E)=0.396 E(BOND)=38.605 E(ANGL)=37.899 | | E(DIHE)=4.827 E(IMPR)=7.732 E(VDW )=116.430 E(ELEC)=214.870 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=3.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1280263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1280652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31167.092 E(kin)=2071.180 temperature=74.442 | | Etotal =-33238.272 grad(E)=13.842 E(BOND)=1669.293 E(ANGL)=840.517 | | E(DIHE)=3867.257 E(IMPR)=199.469 E(VDW )=2976.371 E(ELEC)=-42851.218 | | E(HARM)=0.000 E(CDIH)=13.698 E(NCS )=0.000 E(NOE )=46.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31190.949 E(kin)=2078.895 temperature=74.720 | | Etotal =-33269.845 grad(E)=13.628 E(BOND)=1620.905 E(ANGL)=807.793 | | E(DIHE)=3872.419 E(IMPR)=199.460 E(VDW )=3003.756 E(ELEC)=-42834.113 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=48.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.488 E(kin)=10.694 temperature=0.384 | | Etotal =20.584 grad(E)=0.090 E(BOND)=23.827 E(ANGL)=16.997 | | E(DIHE)=3.462 E(IMPR)=5.132 E(VDW )=33.648 E(ELEC)=48.186 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=2.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-31113.855 E(kin)=2111.325 temperature=75.885 | | Etotal =-33225.181 grad(E)=13.740 E(BOND)=1631.947 E(ANGL)=815.692 | | E(DIHE)=3875.165 E(IMPR)=199.132 E(VDW )=3053.924 E(ELEC)=-42859.733 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=46.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.803 E(kin)=50.920 temperature=1.830 | | Etotal =156.573 grad(E)=0.352 E(BOND)=36.060 E(ANGL)=34.209 | | E(DIHE)=4.794 E(IMPR)=7.174 E(VDW )=106.249 E(ELEC)=188.219 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=3.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : -0.00481 0.00428 -0.00745 ang. mom. [amu A/ps] : 119642.24718 137397.56704-116637.31672 kin. ener. [Kcal/mol] : 0.05407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-31849.129 E(kin)=1389.143 temperature=49.928 | | Etotal =-33238.272 grad(E)=13.842 E(BOND)=1669.293 E(ANGL)=840.517 | | E(DIHE)=3867.257 E(IMPR)=199.469 E(VDW )=2976.371 E(ELEC)=-42851.218 | | E(HARM)=0.000 E(CDIH)=13.698 E(NCS )=0.000 E(NOE )=46.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1281028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32620.058 E(kin)=1427.003 temperature=51.289 | | Etotal =-34047.062 grad(E)=11.203 E(BOND)=1485.204 E(ANGL)=646.795 | | E(DIHE)=3860.115 E(IMPR)=175.667 E(VDW )=3044.300 E(ELEC)=-43311.981 | | E(HARM)=0.000 E(CDIH)=11.661 E(NCS )=0.000 E(NOE )=41.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32330.990 E(kin)=1485.268 temperature=53.383 | | Etotal =-33816.259 grad(E)=11.787 E(BOND)=1488.026 E(ANGL)=701.181 | | E(DIHE)=3865.153 E(IMPR)=177.178 E(VDW )=2949.806 E(ELEC)=-43051.354 | | E(HARM)=0.000 E(CDIH)=11.119 E(NCS )=0.000 E(NOE )=42.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=233.139 E(kin)=51.648 temperature=1.856 | | Etotal =194.350 grad(E)=0.556 E(BOND)=38.489 E(ANGL)=37.758 | | E(DIHE)=2.050 E(IMPR)=5.164 E(VDW )=46.964 E(ELEC)=168.716 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=1.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1281779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32704.166 E(kin)=1392.491 temperature=50.049 | | Etotal =-34096.657 grad(E)=10.985 E(BOND)=1496.674 E(ANGL)=644.298 | | E(DIHE)=3863.400 E(IMPR)=170.949 E(VDW )=3253.152 E(ELEC)=-43580.798 | | E(HARM)=0.000 E(CDIH)=11.734 E(NCS )=0.000 E(NOE )=43.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32671.999 E(kin)=1400.245 temperature=50.327 | | Etotal =-34072.244 grad(E)=11.150 E(BOND)=1461.102 E(ANGL)=654.585 | | E(DIHE)=3867.186 E(IMPR)=165.359 E(VDW )=3203.490 E(ELEC)=-43478.786 | | E(HARM)=0.000 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=44.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.423 E(kin)=16.889 temperature=0.607 | | Etotal =25.382 grad(E)=0.201 E(BOND)=29.048 E(ANGL)=12.048 | | E(DIHE)=3.618 E(IMPR)=6.213 E(VDW )=60.964 E(ELEC)=87.676 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32501.495 E(kin)=1442.756 temperature=51.855 | | Etotal =-33944.251 grad(E)=11.469 E(BOND)=1474.564 E(ANGL)=677.883 | | E(DIHE)=3866.170 E(IMPR)=171.269 E(VDW )=3076.648 E(ELEC)=-43265.070 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=43.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=237.697 E(kin)=57.303 temperature=2.060 | | Etotal =188.654 grad(E)=0.526 E(BOND)=36.658 E(ANGL)=36.445 | | E(DIHE)=3.111 E(IMPR)=8.219 E(VDW )=138.022 E(ELEC)=252.489 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1282972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1284184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32705.184 E(kin)=1402.911 temperature=50.423 | | Etotal =-34108.095 grad(E)=10.997 E(BOND)=1479.930 E(ANGL)=648.054 | | E(DIHE)=3860.526 E(IMPR)=174.423 E(VDW )=3172.737 E(ELEC)=-43499.188 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=45.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32711.153 E(kin)=1391.694 temperature=50.020 | | Etotal =-34102.847 grad(E)=11.069 E(BOND)=1460.695 E(ANGL)=658.077 | | E(DIHE)=3864.973 E(IMPR)=164.632 E(VDW )=3236.253 E(ELEC)=-43543.403 | | E(HARM)=0.000 E(CDIH)=10.634 E(NCS )=0.000 E(NOE )=45.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.631 E(kin)=12.833 temperature=0.461 | | Etotal =13.089 grad(E)=0.139 E(BOND)=29.379 E(ANGL)=8.911 | | E(DIHE)=2.098 E(IMPR)=4.950 E(VDW )=25.302 E(ELEC)=37.057 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=1.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32571.381 E(kin)=1425.736 temperature=51.244 | | Etotal =-33997.116 grad(E)=11.336 E(BOND)=1469.941 E(ANGL)=671.281 | | E(DIHE)=3865.771 E(IMPR)=169.056 E(VDW )=3129.850 E(ELEC)=-43357.848 | | E(HARM)=0.000 E(CDIH)=10.852 E(NCS )=0.000 E(NOE )=43.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.812 E(kin)=53.136 temperature=1.910 | | Etotal =171.387 grad(E)=0.476 E(BOND)=35.019 E(ANGL)=31.609 | | E(DIHE)=2.870 E(IMPR)=7.937 E(VDW )=136.287 E(ELEC)=245.303 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=2.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1285541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32629.371 E(kin)=1371.705 temperature=49.302 | | Etotal =-34001.076 grad(E)=11.432 E(BOND)=1504.021 E(ANGL)=686.623 | | E(DIHE)=3858.659 E(IMPR)=174.616 E(VDW )=3101.284 E(ELEC)=-43380.798 | | E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=45.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32678.305 E(kin)=1381.499 temperature=49.654 | | Etotal =-34059.803 grad(E)=11.134 E(BOND)=1460.946 E(ANGL)=667.455 | | E(DIHE)=3862.612 E(IMPR)=166.781 E(VDW )=3115.837 E(ELEC)=-43387.190 | | E(HARM)=0.000 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=43.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.969 E(kin)=7.949 temperature=0.286 | | Etotal =27.731 grad(E)=0.093 E(BOND)=27.438 E(ANGL)=10.111 | | E(DIHE)=3.042 E(IMPR)=5.280 E(VDW )=17.930 E(ELEC)=42.047 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=1.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32598.112 E(kin)=1414.676 temperature=50.846 | | Etotal =-34012.788 grad(E)=11.285 E(BOND)=1467.692 E(ANGL)=670.325 | | E(DIHE)=3864.981 E(IMPR)=168.488 E(VDW )=3126.347 E(ELEC)=-43365.183 | | E(HARM)=0.000 E(CDIH)=10.643 E(NCS )=0.000 E(NOE )=43.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.569 E(kin)=50.003 temperature=1.797 | | Etotal =151.523 grad(E)=0.424 E(BOND)=33.513 E(ANGL)=27.886 | | E(DIHE)=3.219 E(IMPR)=7.429 E(VDW )=118.524 E(ELEC)=213.854 | | E(HARM)=0.000 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00050 0.00197 0.00018 ang. mom. [amu A/ps] : -8281.03876 69300.31605 -9788.95124 kin. ener. [Kcal/mol] : 0.00232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-33309.886 E(kin)=691.190 temperature=24.843 | | Etotal =-34001.076 grad(E)=11.432 E(BOND)=1504.021 E(ANGL)=686.623 | | E(DIHE)=3858.659 E(IMPR)=174.616 E(VDW )=3101.284 E(ELEC)=-43380.798 | | E(HARM)=0.000 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=45.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-34086.059 E(kin)=728.995 temperature=26.201 | | Etotal =-34815.054 grad(E)=7.836 E(BOND)=1316.854 E(ANGL)=517.836 | | E(DIHE)=3857.887 E(IMPR)=136.827 E(VDW )=3178.808 E(ELEC)=-43873.286 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=41.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33803.099 E(kin)=790.410 temperature=28.409 | | Etotal =-34593.509 grad(E)=8.606 E(BOND)=1320.523 E(ANGL)=553.633 | | E(DIHE)=3858.708 E(IMPR)=143.582 E(VDW )=3085.672 E(ELEC)=-43606.585 | | E(HARM)=0.000 E(CDIH)=8.961 E(NCS )=0.000 E(NOE )=41.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.219 E(kin)=53.428 temperature=1.920 | | Etotal =194.025 grad(E)=0.741 E(BOND)=37.889 E(ANGL)=33.238 | | E(DIHE)=1.756 E(IMPR)=9.156 E(VDW )=39.296 E(ELEC)=162.425 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=1.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1286665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-34175.694 E(kin)=700.998 temperature=25.195 | | Etotal =-34876.692 grad(E)=7.470 E(BOND)=1320.520 E(ANGL)=493.119 | | E(DIHE)=3853.241 E(IMPR)=136.781 E(VDW )=3376.010 E(ELEC)=-44106.870 | | E(HARM)=0.000 E(CDIH)=9.571 E(NCS )=0.000 E(NOE )=40.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34144.723 E(kin)=705.641 temperature=25.362 | | Etotal =-34850.365 grad(E)=7.729 E(BOND)=1294.246 E(ANGL)=516.172 | | E(DIHE)=3857.888 E(IMPR)=132.408 E(VDW )=3314.576 E(ELEC)=-44015.765 | | E(HARM)=0.000 E(CDIH)=9.540 E(NCS )=0.000 E(NOE )=40.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.477 E(kin)=16.367 temperature=0.588 | | Etotal =24.200 grad(E)=0.303 E(BOND)=26.815 E(ANGL)=12.072 | | E(DIHE)=1.780 E(IMPR)=3.507 E(VDW )=56.018 E(ELEC)=77.425 | | E(HARM)=0.000 E(CDIH)=0.752 E(NCS )=0.000 E(NOE )=1.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33973.911 E(kin)=748.026 temperature=26.885 | | Etotal =-34721.937 grad(E)=8.168 E(BOND)=1307.385 E(ANGL)=534.903 | | E(DIHE)=3858.298 E(IMPR)=137.995 E(VDW )=3200.124 E(ELEC)=-43811.175 | | E(HARM)=0.000 E(CDIH)=9.251 E(NCS )=0.000 E(NOE )=41.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.483 E(kin)=57.945 temperature=2.083 | | Etotal =188.704 grad(E)=0.716 E(BOND)=35.355 E(ANGL)=31.242 | | E(DIHE)=1.815 E(IMPR)=8.904 E(VDW )=124.259 E(ELEC)=240.926 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=1.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1287724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-34172.318 E(kin)=711.280 temperature=25.565 | | Etotal =-34883.599 grad(E)=7.459 E(BOND)=1300.373 E(ANGL)=496.355 | | E(DIHE)=3852.996 E(IMPR)=135.348 E(VDW )=3263.667 E(ELEC)=-43983.423 | | E(HARM)=0.000 E(CDIH)=9.576 E(NCS )=0.000 E(NOE )=41.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34175.201 E(kin)=695.565 temperature=25.000 | | Etotal =-34870.766 grad(E)=7.650 E(BOND)=1291.360 E(ANGL)=506.328 | | E(DIHE)=3854.018 E(IMPR)=134.545 E(VDW )=3335.241 E(ELEC)=-44043.927 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=42.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.134 E(kin)=10.961 temperature=0.394 | | Etotal =11.132 grad(E)=0.193 E(BOND)=22.234 E(ANGL)=7.670 | | E(DIHE)=2.030 E(IMPR)=2.219 E(VDW )=32.150 E(ELEC)=38.862 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=2.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-34041.008 E(kin)=730.539 temperature=26.257 | | Etotal =-34771.546 grad(E)=7.995 E(BOND)=1302.043 E(ANGL)=525.378 | | E(DIHE)=3856.871 E(IMPR)=136.845 E(VDW )=3245.163 E(ELEC)=-43888.759 | | E(HARM)=0.000 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=41.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.348 E(kin)=53.759 temperature=1.932 | | Etotal =169.420 grad(E)=0.643 E(BOND)=32.483 E(ANGL)=29.185 | | E(DIHE)=2.764 E(IMPR)=7.559 E(VDW )=121.224 E(ELEC)=226.360 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1288482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1288902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-34116.139 E(kin)=674.321 temperature=24.236 | | Etotal =-34790.460 grad(E)=8.012 E(BOND)=1322.661 E(ANGL)=539.131 | | E(DIHE)=3856.752 E(IMPR)=143.842 E(VDW )=3150.152 E(ELEC)=-43854.817 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=41.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34151.483 E(kin)=688.160 temperature=24.734 | | Etotal =-34839.643 grad(E)=7.715 E(BOND)=1286.740 E(ANGL)=514.655 | | E(DIHE)=3856.179 E(IMPR)=138.024 E(VDW )=3178.577 E(ELEC)=-43864.440 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=41.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.191 E(kin)=7.502 temperature=0.270 | | Etotal =20.466 grad(E)=0.125 E(BOND)=22.767 E(ANGL)=8.102 | | E(DIHE)=1.650 E(IMPR)=2.688 E(VDW )=36.620 E(ELEC)=48.172 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=1.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-34068.626 E(kin)=719.944 temperature=25.876 | | Etotal =-34788.571 grad(E)=7.925 E(BOND)=1298.217 E(ANGL)=522.697 | | E(DIHE)=3856.698 E(IMPR)=137.140 E(VDW )=3228.517 E(ELEC)=-43882.679 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=41.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.381 E(kin)=50.183 temperature=1.804 | | Etotal =150.005 grad(E)=0.573 E(BOND)=31.062 E(ANGL)=26.015 | | E(DIHE)=2.550 E(IMPR)=6.703 E(VDW )=110.399 E(ELEC)=197.788 | | E(HARM)=0.000 E(CDIH)=0.805 E(NCS )=0.000 E(NOE )=1.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92266 -4.59437 -8.76877 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 28002 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34790.460 grad(E)=8.012 E(BOND)=1322.661 E(ANGL)=539.131 | | E(DIHE)=3856.752 E(IMPR)=143.842 E(VDW )=3150.152 E(ELEC)=-43854.817 | | E(HARM)=0.000 E(CDIH)=10.100 E(NCS )=0.000 E(NOE )=41.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34798.396 grad(E)=7.860 E(BOND)=1318.800 E(ANGL)=535.616 | | E(DIHE)=3856.729 E(IMPR)=143.213 E(VDW )=3149.991 E(ELEC)=-43854.527 | | E(HARM)=0.000 E(CDIH)=10.069 E(NCS )=0.000 E(NOE )=41.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34862.963 grad(E)=6.544 E(BOND)=1286.552 E(ANGL)=507.338 | | E(DIHE)=3856.541 E(IMPR)=138.448 E(VDW )=3148.592 E(ELEC)=-43851.915 | | E(HARM)=0.000 E(CDIH)=9.811 E(NCS )=0.000 E(NOE )=41.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-35001.224 grad(E)=4.466 E(BOND)=1195.044 E(ANGL)=455.461 | | E(DIHE)=3856.283 E(IMPR)=137.594 E(VDW )=3143.263 E(ELEC)=-43839.531 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=41.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-35033.553 grad(E)=6.727 E(BOND)=1152.163 E(ANGL)=444.556 | | E(DIHE)=3856.255 E(IMPR)=156.498 E(VDW )=3139.510 E(ELEC)=-43833.335 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=41.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-35044.694 grad(E)=4.209 E(BOND)=1162.922 E(ANGL)=447.155 | | E(DIHE)=3856.228 E(IMPR)=133.001 E(VDW )=3140.688 E(ELEC)=-43835.416 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=41.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-35096.639 grad(E)=2.246 E(BOND)=1137.649 E(ANGL)=432.769 | | E(DIHE)=3855.874 E(IMPR)=122.507 E(VDW )=3136.976 E(ELEC)=-43833.368 | | E(HARM)=0.000 E(CDIH)=9.757 E(NCS )=0.000 E(NOE )=41.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-35103.657 grad(E)=2.616 E(BOND)=1133.820 E(ANGL)=429.287 | | E(DIHE)=3855.764 E(IMPR)=123.397 E(VDW )=3135.232 E(ELEC)=-43832.301 | | E(HARM)=0.000 E(CDIH)=10.025 E(NCS )=0.000 E(NOE )=41.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-35122.083 grad(E)=3.213 E(BOND)=1126.826 E(ANGL)=424.421 | | E(DIHE)=3855.205 E(IMPR)=125.398 E(VDW )=3130.832 E(ELEC)=-43835.367 | | E(HARM)=0.000 E(CDIH)=9.611 E(NCS )=0.000 E(NOE )=40.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-35122.779 grad(E)=2.666 E(BOND)=1127.394 E(ANGL)=424.834 | | E(DIHE)=3855.269 E(IMPR)=122.408 E(VDW )=3131.514 E(ELEC)=-43834.875 | | E(HARM)=0.000 E(CDIH)=9.667 E(NCS )=0.000 E(NOE )=41.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-35145.028 grad(E)=2.459 E(BOND)=1121.417 E(ANGL)=420.679 | | E(DIHE)=3855.195 E(IMPR)=120.884 E(VDW )=3126.436 E(ELEC)=-43839.811 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=40.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-35145.636 grad(E)=2.891 E(BOND)=1121.143 E(ANGL)=420.384 | | E(DIHE)=3855.196 E(IMPR)=122.818 E(VDW )=3125.493 E(ELEC)=-43840.770 | | E(HARM)=0.000 E(CDIH)=9.250 E(NCS )=0.000 E(NOE )=40.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-35171.455 grad(E)=2.353 E(BOND)=1118.738 E(ANGL)=415.725 | | E(DIHE)=3854.770 E(IMPR)=118.620 E(VDW )=3119.048 E(ELEC)=-43848.232 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=40.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-35171.898 grad(E)=2.669 E(BOND)=1119.187 E(ANGL)=415.526 | | E(DIHE)=3854.732 E(IMPR)=119.983 E(VDW )=3118.156 E(ELEC)=-43849.338 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=40.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-35191.655 grad(E)=2.719 E(BOND)=1120.143 E(ANGL)=410.791 | | E(DIHE)=3853.944 E(IMPR)=121.018 E(VDW )=3112.036 E(ELEC)=-43859.667 | | E(HARM)=0.000 E(CDIH)=9.579 E(NCS )=0.000 E(NOE )=40.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-35191.930 grad(E)=2.418 E(BOND)=1119.575 E(ANGL)=410.990 | | E(DIHE)=3854.015 E(IMPR)=119.413 E(VDW )=3112.630 E(ELEC)=-43858.591 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=40.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-35215.575 grad(E)=1.781 E(BOND)=1120.838 E(ANGL)=406.585 | | E(DIHE)=3854.012 E(IMPR)=115.471 E(VDW )=3107.963 E(ELEC)=-43870.554 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=40.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-35221.178 grad(E)=2.549 E(BOND)=1125.735 E(ANGL)=405.579 | | E(DIHE)=3854.138 E(IMPR)=118.133 E(VDW )=3104.787 E(ELEC)=-43879.800 | | E(HARM)=0.000 E(CDIH)=9.864 E(NCS )=0.000 E(NOE )=40.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-35251.582 grad(E)=2.720 E(BOND)=1130.272 E(ANGL)=403.489 | | E(DIHE)=3853.472 E(IMPR)=119.654 E(VDW )=3098.846 E(ELEC)=-43907.203 | | E(HARM)=0.000 E(CDIH)=9.433 E(NCS )=0.000 E(NOE )=40.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-35251.629 grad(E)=2.829 E(BOND)=1130.779 E(ANGL)=403.655 | | E(DIHE)=3853.451 E(IMPR)=120.263 E(VDW )=3098.654 E(ELEC)=-43908.319 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=40.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-35260.486 grad(E)=4.710 E(BOND)=1140.882 E(ANGL)=405.510 | | E(DIHE)=3852.242 E(IMPR)=132.861 E(VDW )=3095.260 E(ELEC)=-43937.075 | | E(HARM)=0.000 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=40.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-35269.446 grad(E)=2.494 E(BOND)=1134.355 E(ANGL)=403.619 | | E(DIHE)=3852.706 E(IMPR)=118.913 E(VDW )=3096.319 E(ELEC)=-43925.183 | | E(HARM)=0.000 E(CDIH)=9.301 E(NCS )=0.000 E(NOE )=40.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-35287.322 grad(E)=1.532 E(BOND)=1135.770 E(ANGL)=401.035 | | E(DIHE)=3852.326 E(IMPR)=115.758 E(VDW )=3095.108 E(ELEC)=-43937.102 | | E(HARM)=0.000 E(CDIH)=9.272 E(NCS )=0.000 E(NOE )=40.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-35288.977 grad(E)=1.903 E(BOND)=1138.185 E(ANGL)=400.835 | | E(DIHE)=3852.198 E(IMPR)=117.154 E(VDW )=3094.805 E(ELEC)=-43941.978 | | E(HARM)=0.000 E(CDIH)=9.310 E(NCS )=0.000 E(NOE )=40.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-35297.440 grad(E)=2.360 E(BOND)=1138.664 E(ANGL)=399.278 | | E(DIHE)=3852.432 E(IMPR)=117.553 E(VDW )=3094.525 E(ELEC)=-43949.476 | | E(HARM)=0.000 E(CDIH)=9.197 E(NCS )=0.000 E(NOE )=40.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-35298.034 grad(E)=1.838 E(BOND)=1138.174 E(ANGL)=399.351 | | E(DIHE)=3852.375 E(IMPR)=115.849 E(VDW )=3094.541 E(ELEC)=-43947.951 | | E(HARM)=0.000 E(CDIH)=9.214 E(NCS )=0.000 E(NOE )=40.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-35308.923 grad(E)=1.463 E(BOND)=1135.763 E(ANGL)=398.217 | | E(DIHE)=3852.249 E(IMPR)=113.707 E(VDW )=3094.644 E(ELEC)=-43952.722 | | E(HARM)=0.000 E(CDIH)=8.967 E(NCS )=0.000 E(NOE )=40.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-35309.916 grad(E)=1.917 E(BOND)=1135.570 E(ANGL)=398.243 | | E(DIHE)=3852.212 E(IMPR)=114.869 E(VDW )=3094.774 E(ELEC)=-43954.654 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=40.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-35324.384 grad(E)=1.750 E(BOND)=1131.258 E(ANGL)=397.754 | | E(DIHE)=3851.591 E(IMPR)=113.658 E(VDW )=3095.656 E(ELEC)=-43962.983 | | E(HARM)=0.000 E(CDIH)=8.718 E(NCS )=0.000 E(NOE )=39.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-35325.103 grad(E)=2.172 E(BOND)=1130.818 E(ANGL)=398.154 | | E(DIHE)=3851.438 E(IMPR)=115.168 E(VDW )=3096.019 E(ELEC)=-43965.288 | | E(HARM)=0.000 E(CDIH)=8.683 E(NCS )=0.000 E(NOE )=39.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-35336.942 grad(E)=2.171 E(BOND)=1127.735 E(ANGL)=400.132 | | E(DIHE)=3851.155 E(IMPR)=115.084 E(VDW )=3098.147 E(ELEC)=-43977.702 | | E(HARM)=0.000 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=39.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-35337.547 grad(E)=1.735 E(BOND)=1127.726 E(ANGL)=399.438 | | E(DIHE)=3851.194 E(IMPR)=113.375 E(VDW )=3097.678 E(ELEC)=-43975.467 | | E(HARM)=0.000 E(CDIH)=8.785 E(NCS )=0.000 E(NOE )=39.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-35348.035 grad(E)=1.095 E(BOND)=1125.183 E(ANGL)=398.622 | | E(DIHE)=3851.053 E(IMPR)=111.369 E(VDW )=3098.824 E(ELEC)=-43981.641 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=39.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-35349.244 grad(E)=1.388 E(BOND)=1125.206 E(ANGL)=398.888 | | E(DIHE)=3851.015 E(IMPR)=112.110 E(VDW )=3099.483 E(ELEC)=-43984.555 | | E(HARM)=0.000 E(CDIH)=9.010 E(NCS )=0.000 E(NOE )=39.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-35358.316 grad(E)=1.256 E(BOND)=1122.737 E(ANGL)=396.652 | | E(DIHE)=3850.570 E(IMPR)=111.603 E(VDW )=3100.707 E(ELEC)=-43988.840 | | E(HARM)=0.000 E(CDIH)=8.737 E(NCS )=0.000 E(NOE )=39.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-35358.739 grad(E)=1.548 E(BOND)=1122.593 E(ANGL)=396.430 | | E(DIHE)=3850.470 E(IMPR)=112.477 E(VDW )=3101.089 E(ELEC)=-43989.979 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=39.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-35366.452 grad(E)=2.211 E(BOND)=1122.493 E(ANGL)=394.170 | | E(DIHE)=3850.204 E(IMPR)=115.100 E(VDW )=3102.858 E(ELEC)=-43999.209 | | E(HARM)=0.000 E(CDIH)=8.576 E(NCS )=0.000 E(NOE )=39.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-35366.733 grad(E)=1.846 E(BOND)=1122.261 E(ANGL)=394.335 | | E(DIHE)=3850.240 E(IMPR)=113.681 E(VDW )=3102.543 E(ELEC)=-43997.758 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=39.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-35377.304 grad(E)=1.181 E(BOND)=1123.459 E(ANGL)=393.222 | | E(DIHE)=3850.119 E(IMPR)=111.897 E(VDW )=3104.441 E(ELEC)=-44008.349 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=39.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-35378.529 grad(E)=1.507 E(BOND)=1125.078 E(ANGL)=393.399 | | E(DIHE)=3850.094 E(IMPR)=112.859 E(VDW )=3105.485 E(ELEC)=-44013.355 | | E(HARM)=0.000 E(CDIH)=8.709 E(NCS )=0.000 E(NOE )=39.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-35387.279 grad(E)=1.562 E(BOND)=1127.727 E(ANGL)=393.555 | | E(DIHE)=3850.264 E(IMPR)=112.733 E(VDW )=3108.160 E(ELEC)=-44027.638 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=39.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-35387.397 grad(E)=1.754 E(BOND)=1128.292 E(ANGL)=393.726 | | E(DIHE)=3850.294 E(IMPR)=113.311 E(VDW )=3108.539 E(ELEC)=-44029.487 | | E(HARM)=0.000 E(CDIH)=8.836 E(NCS )=0.000 E(NOE )=39.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-35395.011 grad(E)=1.682 E(BOND)=1132.631 E(ANGL)=394.464 | | E(DIHE)=3850.192 E(IMPR)=112.866 E(VDW )=3112.231 E(ELEC)=-44045.333 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=39.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-35395.167 grad(E)=1.458 E(BOND)=1131.862 E(ANGL)=394.227 | | E(DIHE)=3850.199 E(IMPR)=112.249 E(VDW )=3111.743 E(ELEC)=-44043.377 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=39.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-35401.965 grad(E)=1.248 E(BOND)=1132.102 E(ANGL)=392.763 | | E(DIHE)=3850.064 E(IMPR)=111.882 E(VDW )=3114.158 E(ELEC)=-44050.795 | | E(HARM)=0.000 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=39.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-35402.480 grad(E)=1.614 E(BOND)=1132.606 E(ANGL)=392.504 | | E(DIHE)=3850.030 E(IMPR)=112.904 E(VDW )=3115.084 E(ELEC)=-44053.461 | | E(HARM)=0.000 E(CDIH)=8.846 E(NCS )=0.000 E(NOE )=39.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-35409.082 grad(E)=1.449 E(BOND)=1133.636 E(ANGL)=390.834 | | E(DIHE)=3850.178 E(IMPR)=112.198 E(VDW )=3118.841 E(ELEC)=-44062.696 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=39.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-35409.145 grad(E)=1.313 E(BOND)=1133.402 E(ANGL)=390.894 | | E(DIHE)=3850.162 E(IMPR)=111.871 E(VDW )=3118.491 E(ELEC)=-44061.882 | | E(HARM)=0.000 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=39.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35414.985 grad(E)=0.925 E(BOND)=1133.479 E(ANGL)=389.789 | | E(DIHE)=3850.263 E(IMPR)=110.813 E(VDW )=3121.058 E(ELEC)=-44068.355 | | E(HARM)=0.000 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=39.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-35415.670 grad(E)=1.215 E(BOND)=1134.062 E(ANGL)=389.592 | | E(DIHE)=3850.345 E(IMPR)=111.422 E(VDW )=3122.346 E(ELEC)=-44071.445 | | E(HARM)=0.000 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=39.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-35421.246 grad(E)=1.429 E(BOND)=1134.288 E(ANGL)=389.311 | | E(DIHE)=3850.343 E(IMPR)=111.763 E(VDW )=3125.991 E(ELEC)=-44080.884 | | E(HARM)=0.000 E(CDIH)=8.784 E(NCS )=0.000 E(NOE )=39.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-35421.246 grad(E)=1.425 E(BOND)=1134.283 E(ANGL)=389.310 | | E(DIHE)=3850.343 E(IMPR)=111.752 E(VDW )=3125.979 E(ELEC)=-44080.856 | | E(HARM)=0.000 E(CDIH)=8.784 E(NCS )=0.000 E(NOE )=39.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-35427.068 grad(E)=1.210 E(BOND)=1134.105 E(ANGL)=389.285 | | E(DIHE)=3850.174 E(IMPR)=111.694 E(VDW )=3129.800 E(ELEC)=-44089.991 | | E(HARM)=0.000 E(CDIH)=8.566 E(NCS )=0.000 E(NOE )=39.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-35427.079 grad(E)=1.264 E(BOND)=1134.149 E(ANGL)=389.319 | | E(DIHE)=3850.168 E(IMPR)=111.850 E(VDW )=3129.984 E(ELEC)=-44090.413 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=39.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35433.319 grad(E)=0.855 E(BOND)=1131.603 E(ANGL)=388.423 | | E(DIHE)=3850.072 E(IMPR)=110.909 E(VDW )=3133.289 E(ELEC)=-44095.551 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=39.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-35434.225 grad(E)=1.130 E(BOND)=1131.034 E(ANGL)=388.474 | | E(DIHE)=3850.042 E(IMPR)=111.395 E(VDW )=3135.204 E(ELEC)=-44098.381 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=39.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-35437.208 grad(E)=1.870 E(BOND)=1128.244 E(ANGL)=386.967 | | E(DIHE)=3850.347 E(IMPR)=113.034 E(VDW )=3140.097 E(ELEC)=-44104.174 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=39.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-35438.087 grad(E)=1.213 E(BOND)=1128.808 E(ANGL)=387.229 | | E(DIHE)=3850.240 E(IMPR)=111.290 E(VDW )=3138.481 E(ELEC)=-44102.308 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=39.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-35441.877 grad(E)=1.050 E(BOND)=1127.556 E(ANGL)=386.486 | | E(DIHE)=3850.300 E(IMPR)=110.808 E(VDW )=3142.066 E(ELEC)=-44107.490 | | E(HARM)=0.000 E(CDIH)=8.679 E(NCS )=0.000 E(NOE )=39.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-35441.879 grad(E)=1.031 E(BOND)=1127.562 E(ANGL)=386.489 | | E(DIHE)=3850.299 E(IMPR)=110.777 E(VDW )=3142.001 E(ELEC)=-44107.398 | | E(HARM)=0.000 E(CDIH)=8.675 E(NCS )=0.000 E(NOE )=39.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-35445.208 grad(E)=0.910 E(BOND)=1127.586 E(ANGL)=386.597 | | E(DIHE)=3850.161 E(IMPR)=110.562 E(VDW )=3144.615 E(ELEC)=-44113.120 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=39.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-35445.365 grad(E)=1.122 E(BOND)=1127.737 E(ANGL)=386.715 | | E(DIHE)=3850.128 E(IMPR)=110.987 E(VDW )=3145.336 E(ELEC)=-44114.662 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=39.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35449.566 grad(E)=0.886 E(BOND)=1128.997 E(ANGL)=387.126 | | E(DIHE)=3850.076 E(IMPR)=110.522 E(VDW )=3148.928 E(ELEC)=-44123.548 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=39.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-35449.749 grad(E)=1.076 E(BOND)=1129.538 E(ANGL)=387.379 | | E(DIHE)=3850.069 E(IMPR)=110.892 E(VDW )=3149.877 E(ELEC)=-44125.833 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=39.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-35454.653 grad(E)=0.859 E(BOND)=1130.489 E(ANGL)=386.548 | | E(DIHE)=3850.165 E(IMPR)=110.408 E(VDW )=3154.315 E(ELEC)=-44134.850 | | E(HARM)=0.000 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=39.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-35454.886 grad(E)=1.051 E(BOND)=1131.008 E(ANGL)=386.525 | | E(DIHE)=3850.201 E(IMPR)=110.850 E(VDW )=3155.552 E(ELEC)=-44137.283 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=39.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-35458.281 grad(E)=1.490 E(BOND)=1132.112 E(ANGL)=384.930 | | E(DIHE)=3850.039 E(IMPR)=111.686 E(VDW )=3161.463 E(ELEC)=-44146.832 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=39.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-35458.634 grad(E)=1.113 E(BOND)=1131.592 E(ANGL)=385.131 | | E(DIHE)=3850.070 E(IMPR)=110.829 E(VDW )=3160.043 E(ELEC)=-44144.592 | | E(HARM)=0.000 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=39.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-35461.602 grad(E)=1.161 E(BOND)=1132.951 E(ANGL)=384.389 | | E(DIHE)=3849.577 E(IMPR)=111.055 E(VDW )=3164.732 E(ELEC)=-44152.613 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=39.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-35461.737 grad(E)=0.941 E(BOND)=1132.595 E(ANGL)=384.443 | | E(DIHE)=3849.658 E(IMPR)=110.589 E(VDW )=3163.909 E(ELEC)=-44151.233 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=39.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35465.063 grad(E)=0.667 E(BOND)=1133.419 E(ANGL)=384.456 | | E(DIHE)=3849.397 E(IMPR)=109.996 E(VDW )=3166.668 E(ELEC)=-44157.219 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=39.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-35466.163 grad(E)=0.944 E(BOND)=1134.952 E(ANGL)=384.928 | | E(DIHE)=3849.159 E(IMPR)=110.286 E(VDW )=3169.490 E(ELEC)=-44163.160 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=39.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-35468.412 grad(E)=1.723 E(BOND)=1136.165 E(ANGL)=384.946 | | E(DIHE)=3849.148 E(IMPR)=111.708 E(VDW )=3175.602 E(ELEC)=-44174.004 | | E(HARM)=0.000 E(CDIH)=8.537 E(NCS )=0.000 E(NOE )=39.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-35469.130 grad(E)=1.113 E(BOND)=1135.495 E(ANGL)=384.772 | | E(DIHE)=3849.141 E(IMPR)=110.281 E(VDW )=3173.550 E(ELEC)=-44170.433 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=39.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-35472.217 grad(E)=0.867 E(BOND)=1135.209 E(ANGL)=384.309 | | E(DIHE)=3849.037 E(IMPR)=109.766 E(VDW )=3177.868 E(ELEC)=-44176.375 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=39.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-35472.222 grad(E)=0.903 E(BOND)=1135.226 E(ANGL)=384.306 | | E(DIHE)=3849.034 E(IMPR)=109.817 E(VDW )=3178.055 E(ELEC)=-44176.628 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=39.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-35474.887 grad(E)=0.745 E(BOND)=1133.630 E(ANGL)=383.739 | | E(DIHE)=3848.711 E(IMPR)=109.564 E(VDW )=3181.208 E(ELEC)=-44179.576 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=39.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-35475.167 grad(E)=0.999 E(BOND)=1133.106 E(ANGL)=383.607 | | E(DIHE)=3848.575 E(IMPR)=110.008 E(VDW )=3182.638 E(ELEC)=-44180.886 | | E(HARM)=0.000 E(CDIH)=8.432 E(NCS )=0.000 E(NOE )=39.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35478.280 grad(E)=0.819 E(BOND)=1131.209 E(ANGL)=383.648 | | E(DIHE)=3848.393 E(IMPR)=109.519 E(VDW )=3187.274 E(ELEC)=-44185.860 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=39.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-35478.290 grad(E)=0.867 E(BOND)=1131.137 E(ANGL)=383.677 | | E(DIHE)=3848.383 E(IMPR)=109.589 E(VDW )=3187.561 E(ELEC)=-44186.161 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=39.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-35481.148 grad(E)=0.682 E(BOND)=1130.781 E(ANGL)=384.285 | | E(DIHE)=3848.410 E(IMPR)=109.350 E(VDW )=3191.298 E(ELEC)=-44192.605 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=39.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-35481.284 grad(E)=0.835 E(BOND)=1130.857 E(ANGL)=384.556 | | E(DIHE)=3848.428 E(IMPR)=109.608 E(VDW )=3192.331 E(ELEC)=-44194.352 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=39.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-35483.301 grad(E)=1.155 E(BOND)=1132.057 E(ANGL)=385.244 | | E(DIHE)=3848.282 E(IMPR)=110.451 E(VDW )=3197.175 E(ELEC)=-44203.753 | | E(HARM)=0.000 E(CDIH)=8.281 E(NCS )=0.000 E(NOE )=38.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-35483.462 grad(E)=0.890 E(BOND)=1131.682 E(ANGL)=385.017 | | E(DIHE)=3848.310 E(IMPR)=109.901 E(VDW )=3196.126 E(ELEC)=-44201.745 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=38.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35485.950 grad(E)=0.686 E(BOND)=1132.293 E(ANGL)=384.837 | | E(DIHE)=3848.428 E(IMPR)=109.504 E(VDW )=3200.239 E(ELEC)=-44208.504 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=38.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-35486.001 grad(E)=0.787 E(BOND)=1132.477 E(ANGL)=384.862 | | E(DIHE)=3848.452 E(IMPR)=109.642 E(VDW )=3200.931 E(ELEC)=-44209.624 | | E(HARM)=0.000 E(CDIH)=8.398 E(NCS )=0.000 E(NOE )=38.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-35488.745 grad(E)=0.592 E(BOND)=1132.335 E(ANGL)=383.863 | | E(DIHE)=3848.543 E(IMPR)=109.321 E(VDW )=3204.828 E(ELEC)=-44214.828 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=38.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-35489.224 grad(E)=0.827 E(BOND)=1132.642 E(ANGL)=383.504 | | E(DIHE)=3848.614 E(IMPR)=109.612 E(VDW )=3207.318 E(ELEC)=-44218.087 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=38.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-35490.631 grad(E)=1.555 E(BOND)=1134.241 E(ANGL)=383.103 | | E(DIHE)=3848.651 E(IMPR)=111.036 E(VDW )=3213.756 E(ELEC)=-44228.462 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=38.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-35491.285 grad(E)=0.949 E(BOND)=1133.478 E(ANGL)=383.110 | | E(DIHE)=3848.632 E(IMPR)=109.727 E(VDW )=3211.410 E(ELEC)=-44224.729 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=38.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-35493.828 grad(E)=0.636 E(BOND)=1134.910 E(ANGL)=383.241 | | E(DIHE)=3848.678 E(IMPR)=109.124 E(VDW )=3215.565 E(ELEC)=-44232.373 | | E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=38.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-35493.975 grad(E)=0.778 E(BOND)=1135.516 E(ANGL)=383.393 | | E(DIHE)=3848.698 E(IMPR)=109.251 E(VDW )=3216.851 E(ELEC)=-44234.700 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=38.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-35496.109 grad(E)=0.752 E(BOND)=1136.986 E(ANGL)=383.463 | | E(DIHE)=3848.959 E(IMPR)=108.906 E(VDW )=3220.788 E(ELEC)=-44242.265 | | E(HARM)=0.000 E(CDIH)=8.324 E(NCS )=0.000 E(NOE )=38.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-35496.182 grad(E)=0.903 E(BOND)=1137.397 E(ANGL)=383.533 | | E(DIHE)=3849.020 E(IMPR)=109.074 E(VDW )=3221.676 E(ELEC)=-44243.950 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=38.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-35498.280 grad(E)=0.802 E(BOND)=1138.903 E(ANGL)=383.409 | | E(DIHE)=3849.206 E(IMPR)=108.661 E(VDW )=3226.551 E(ELEC)=-44252.181 | | E(HARM)=0.000 E(CDIH)=8.388 E(NCS )=0.000 E(NOE )=38.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-35498.285 grad(E)=0.763 E(BOND)=1138.808 E(ANGL)=383.402 | | E(DIHE)=3849.197 E(IMPR)=108.619 E(VDW )=3226.320 E(ELEC)=-44251.796 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=38.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-35500.294 grad(E)=0.597 E(BOND)=1138.419 E(ANGL)=382.761 | | E(DIHE)=3848.996 E(IMPR)=108.451 E(VDW )=3229.575 E(ELEC)=-44255.709 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=38.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-35500.551 grad(E)=0.812 E(BOND)=1138.396 E(ANGL)=382.555 | | E(DIHE)=3848.900 E(IMPR)=108.795 E(VDW )=3231.250 E(ELEC)=-44257.692 | | E(HARM)=0.000 E(CDIH)=8.393 E(NCS )=0.000 E(NOE )=38.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-35502.667 grad(E)=0.862 E(BOND)=1137.376 E(ANGL)=381.780 | | E(DIHE)=3848.760 E(IMPR)=108.864 E(VDW )=3236.266 E(ELEC)=-44263.134 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=38.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-35502.677 grad(E)=0.807 E(BOND)=1137.411 E(ANGL)=381.807 | | E(DIHE)=3848.768 E(IMPR)=108.776 E(VDW )=3235.953 E(ELEC)=-44262.800 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=38.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35505.059 grad(E)=0.649 E(BOND)=1136.446 E(ANGL)=381.640 | | E(DIHE)=3848.724 E(IMPR)=108.331 E(VDW )=3240.714 E(ELEC)=-44268.525 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=39.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-35505.100 grad(E)=0.737 E(BOND)=1136.380 E(ANGL)=381.665 | | E(DIHE)=3848.720 E(IMPR)=108.436 E(VDW )=3241.442 E(ELEC)=-44269.388 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=39.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-35507.293 grad(E)=0.730 E(BOND)=1135.997 E(ANGL)=382.429 | | E(DIHE)=3848.700 E(IMPR)=108.282 E(VDW )=3246.059 E(ELEC)=-44276.517 | | E(HARM)=0.000 E(CDIH)=8.612 E(NCS )=0.000 E(NOE )=39.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-35507.310 grad(E)=0.797 E(BOND)=1136.011 E(ANGL)=382.537 | | E(DIHE)=3848.699 E(IMPR)=108.366 E(VDW )=3246.507 E(ELEC)=-44277.200 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=39.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-35508.119 grad(E)=1.277 E(BOND)=1135.753 E(ANGL)=383.644 | | E(DIHE)=3848.507 E(IMPR)=109.406 E(VDW )=3251.520 E(ELEC)=-44284.707 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=39.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-35508.662 grad(E)=0.718 E(BOND)=1135.734 E(ANGL)=383.135 | | E(DIHE)=3848.578 E(IMPR)=108.369 E(VDW )=3249.562 E(ELEC)=-44281.799 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=39.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-35510.269 grad(E)=0.491 E(BOND)=1135.162 E(ANGL)=383.172 | | E(DIHE)=3848.395 E(IMPR)=108.129 E(VDW )=3252.035 E(ELEC)=-44284.876 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=39.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-35510.704 grad(E)=0.672 E(BOND)=1134.953 E(ANGL)=383.392 | | E(DIHE)=3848.245 E(IMPR)=108.338 E(VDW )=3254.181 E(ELEC)=-44287.509 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=39.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-35512.344 grad(E)=0.854 E(BOND)=1134.631 E(ANGL)=382.697 | | E(DIHE)=3848.244 E(IMPR)=108.427 E(VDW )=3258.358 E(ELEC)=-44292.470 | | E(HARM)=0.000 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=39.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-35512.355 grad(E)=0.788 E(BOND)=1134.630 E(ANGL)=382.731 | | E(DIHE)=3848.243 E(IMPR)=108.335 E(VDW )=3258.042 E(ELEC)=-44292.099 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=39.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35514.302 grad(E)=0.578 E(BOND)=1135.129 E(ANGL)=382.123 | | E(DIHE)=3848.189 E(IMPR)=108.117 E(VDW )=3261.850 E(ELEC)=-44297.586 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=39.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-35514.368 grad(E)=0.684 E(BOND)=1135.335 E(ANGL)=382.051 | | E(DIHE)=3848.179 E(IMPR)=108.254 E(VDW )=3262.696 E(ELEC)=-44298.788 | | E(HARM)=0.000 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=39.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-35516.163 grad(E)=0.650 E(BOND)=1136.769 E(ANGL)=382.175 | | E(DIHE)=3847.995 E(IMPR)=108.481 E(VDW )=3266.091 E(ELEC)=-44305.571 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=39.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-35516.230 grad(E)=0.785 E(BOND)=1137.188 E(ANGL)=382.259 | | E(DIHE)=3847.956 E(IMPR)=108.733 E(VDW )=3266.894 E(ELEC)=-44307.155 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=39.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-35517.908 grad(E)=0.774 E(BOND)=1139.159 E(ANGL)=382.922 | | E(DIHE)=3848.001 E(IMPR)=108.459 E(VDW )=3271.076 E(ELEC)=-44315.389 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=39.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-35517.924 grad(E)=0.701 E(BOND)=1138.948 E(ANGL)=382.839 | | E(DIHE)=3847.996 E(IMPR)=108.380 E(VDW )=3270.696 E(ELEC)=-44314.650 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=39.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-35519.745 grad(E)=0.485 E(BOND)=1139.376 E(ANGL)=382.708 | | E(DIHE)=3847.904 E(IMPR)=107.828 E(VDW )=3273.878 E(ELEC)=-44319.336 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=39.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-35519.998 grad(E)=0.643 E(BOND)=1139.803 E(ANGL)=382.774 | | E(DIHE)=3847.867 E(IMPR)=107.878 E(VDW )=3275.606 E(ELEC)=-44321.844 | | E(HARM)=0.000 E(CDIH)=8.446 E(NCS )=0.000 E(NOE )=39.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-35521.703 grad(E)=0.720 E(BOND)=1139.752 E(ANGL)=381.897 | | E(DIHE)=3847.854 E(IMPR)=107.750 E(VDW )=3279.880 E(ELEC)=-44326.884 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=39.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-35521.703 grad(E)=0.708 E(BOND)=1139.745 E(ANGL)=381.907 | | E(DIHE)=3847.854 E(IMPR)=107.738 E(VDW )=3279.810 E(ELEC)=-44326.802 | | E(HARM)=0.000 E(CDIH)=8.514 E(NCS )=0.000 E(NOE )=39.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-35522.831 grad(E)=0.968 E(BOND)=1139.758 E(ANGL)=381.466 | | E(DIHE)=3848.039 E(IMPR)=107.923 E(VDW )=3283.999 E(ELEC)=-44332.124 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=39.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-35522.977 grad(E)=0.699 E(BOND)=1139.677 E(ANGL)=381.533 | | E(DIHE)=3847.990 E(IMPR)=107.582 E(VDW )=3282.931 E(ELEC)=-44330.781 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=39.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-35524.610 grad(E)=0.513 E(BOND)=1139.956 E(ANGL)=381.662 | | E(DIHE)=3848.079 E(IMPR)=107.227 E(VDW )=3285.988 E(ELEC)=-44335.642 | | E(HARM)=0.000 E(CDIH)=8.502 E(NCS )=0.000 E(NOE )=39.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-35524.812 grad(E)=0.683 E(BOND)=1140.263 E(ANGL)=381.844 | | E(DIHE)=3848.130 E(IMPR)=107.337 E(VDW )=3287.526 E(ELEC)=-44338.055 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=39.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1290231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-35525.980 grad(E)=1.002 E(BOND)=1140.594 E(ANGL)=382.145 | | E(DIHE)=3848.010 E(IMPR)=107.919 E(VDW )=3291.865 E(ELEC)=-44344.789 | | E(HARM)=0.000 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=39.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-35526.127 grad(E)=0.732 E(BOND)=1140.438 E(ANGL)=382.023 | | E(DIHE)=3848.038 E(IMPR)=107.468 E(VDW )=3290.769 E(ELEC)=-44343.105 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=39.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35527.840 grad(E)=0.484 E(BOND)=1139.905 E(ANGL)=381.756 | | E(DIHE)=3847.965 E(IMPR)=107.194 E(VDW )=3294.015 E(ELEC)=-44347.040 | | E(HARM)=0.000 E(CDIH)=8.637 E(NCS )=0.000 E(NOE )=39.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-35528.012 grad(E)=0.618 E(BOND)=1139.848 E(ANGL)=381.747 | | E(DIHE)=3847.938 E(IMPR)=107.329 E(VDW )=3295.434 E(ELEC)=-44348.736 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=39.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-35529.376 grad(E)=0.656 E(BOND)=1138.737 E(ANGL)=381.007 | | E(DIHE)=3848.136 E(IMPR)=107.266 E(VDW )=3298.648 E(ELEC)=-44351.625 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=39.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-35529.377 grad(E)=0.672 E(BOND)=1138.715 E(ANGL)=380.992 | | E(DIHE)=3848.141 E(IMPR)=107.285 E(VDW )=3298.731 E(ELEC)=-44351.699 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=39.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-35530.753 grad(E)=0.568 E(BOND)=1138.080 E(ANGL)=380.639 | | E(DIHE)=3848.166 E(IMPR)=107.032 E(VDW )=3301.930 E(ELEC)=-44355.010 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=39.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-35530.753 grad(E)=0.572 E(BOND)=1138.078 E(ANGL)=380.638 | | E(DIHE)=3848.166 E(IMPR)=107.036 E(VDW )=3301.955 E(ELEC)=-44355.036 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=39.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-35532.120 grad(E)=0.464 E(BOND)=1138.698 E(ANGL)=380.939 | | E(DIHE)=3848.027 E(IMPR)=106.880 E(VDW )=3304.193 E(ELEC)=-44359.210 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=39.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-35532.344 grad(E)=0.657 E(BOND)=1139.241 E(ANGL)=381.227 | | E(DIHE)=3847.949 E(IMPR)=107.071 E(VDW )=3305.550 E(ELEC)=-44361.708 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=39.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-35533.185 grad(E)=1.044 E(BOND)=1141.113 E(ANGL)=381.908 | | E(DIHE)=3847.768 E(IMPR)=107.622 E(VDW )=3309.121 E(ELEC)=-44369.025 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=39.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-35533.425 grad(E)=0.678 E(BOND)=1140.433 E(ANGL)=381.637 | | E(DIHE)=3847.824 E(IMPR)=107.085 E(VDW )=3307.968 E(ELEC)=-44366.684 | | E(HARM)=0.000 E(CDIH)=8.636 E(NCS )=0.000 E(NOE )=39.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-35534.784 grad(E)=0.475 E(BOND)=1141.327 E(ANGL)=381.639 | | E(DIHE)=3847.723 E(IMPR)=106.983 E(VDW )=3310.385 E(ELEC)=-44371.149 | | E(HARM)=0.000 E(CDIH)=8.687 E(NCS )=0.000 E(NOE )=39.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-35534.880 grad(E)=0.594 E(BOND)=1141.730 E(ANGL)=381.696 | | E(DIHE)=3847.692 E(IMPR)=107.154 E(VDW )=3311.229 E(ELEC)=-44372.690 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=39.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-35536.268 grad(E)=0.501 E(BOND)=1141.726 E(ANGL)=381.235 | | E(DIHE)=3847.593 E(IMPR)=107.183 E(VDW )=3313.663 E(ELEC)=-44375.930 | | E(HARM)=0.000 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=39.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-35536.353 grad(E)=0.632 E(BOND)=1141.815 E(ANGL)=381.148 | | E(DIHE)=3847.565 E(IMPR)=107.378 E(VDW )=3314.444 E(ELEC)=-44376.955 | | E(HARM)=0.000 E(CDIH)=8.725 E(NCS )=0.000 E(NOE )=39.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-35537.405 grad(E)=0.801 E(BOND)=1141.671 E(ANGL)=381.134 | | E(DIHE)=3847.450 E(IMPR)=107.675 E(VDW )=3317.589 E(ELEC)=-44381.082 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=39.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-35537.499 grad(E)=0.607 E(BOND)=1141.643 E(ANGL)=381.098 | | E(DIHE)=3847.473 E(IMPR)=107.394 E(VDW )=3316.883 E(ELEC)=-44380.167 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=39.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35538.773 grad(E)=0.466 E(BOND)=1141.816 E(ANGL)=381.435 | | E(DIHE)=3847.446 E(IMPR)=107.089 E(VDW )=3319.150 E(ELEC)=-44383.812 | | E(HARM)=0.000 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=39.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-35538.831 grad(E)=0.567 E(BOND)=1141.938 E(ANGL)=381.571 | | E(DIHE)=3847.441 E(IMPR)=107.149 E(VDW )=3319.756 E(ELEC)=-44384.773 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=39.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-35539.840 grad(E)=0.691 E(BOND)=1142.528 E(ANGL)=382.118 | | E(DIHE)=3847.674 E(IMPR)=106.873 E(VDW )=3322.183 E(ELEC)=-44389.220 | | E(HARM)=0.000 E(CDIH)=8.623 E(NCS )=0.000 E(NOE )=39.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-35539.858 grad(E)=0.607 E(BOND)=1142.433 E(ANGL)=382.037 | | E(DIHE)=3847.646 E(IMPR)=106.817 E(VDW )=3321.896 E(ELEC)=-44388.700 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=39.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-35541.063 grad(E)=0.443 E(BOND)=1142.637 E(ANGL)=382.185 | | E(DIHE)=3847.759 E(IMPR)=106.563 E(VDW )=3323.939 E(ELEC)=-44392.102 | | E(HARM)=0.000 E(CDIH)=8.602 E(NCS )=0.000 E(NOE )=39.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-35541.100 grad(E)=0.520 E(BOND)=1142.737 E(ANGL)=382.252 | | E(DIHE)=3847.784 E(IMPR)=106.621 E(VDW )=3324.372 E(ELEC)=-44392.813 | | E(HARM)=0.000 E(CDIH)=8.599 E(NCS )=0.000 E(NOE )=39.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-35542.219 grad(E)=0.489 E(BOND)=1141.995 E(ANGL)=381.765 | | E(DIHE)=3847.753 E(IMPR)=106.677 E(VDW )=3326.122 E(ELEC)=-44394.466 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=39.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-35542.282 grad(E)=0.615 E(BOND)=1141.844 E(ANGL)=381.666 | | E(DIHE)=3847.746 E(IMPR)=106.834 E(VDW )=3326.649 E(ELEC)=-44394.955 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=39.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-35542.967 grad(E)=0.830 E(BOND)=1140.977 E(ANGL)=381.251 | | E(DIHE)=3847.799 E(IMPR)=107.111 E(VDW )=3328.784 E(ELEC)=-44396.855 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=39.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-35543.114 grad(E)=0.556 E(BOND)=1141.177 E(ANGL)=381.338 | | E(DIHE)=3847.782 E(IMPR)=106.783 E(VDW )=3328.147 E(ELEC)=-44396.296 | | E(HARM)=0.000 E(CDIH)=8.623 E(NCS )=0.000 E(NOE )=39.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35544.088 grad(E)=0.380 E(BOND)=1140.913 E(ANGL)=381.283 | | E(DIHE)=3847.839 E(IMPR)=106.569 E(VDW )=3329.276 E(ELEC)=-44397.931 | | E(HARM)=0.000 E(CDIH)=8.635 E(NCS )=0.000 E(NOE )=39.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-35544.320 grad(E)=0.518 E(BOND)=1140.858 E(ANGL)=381.332 | | E(DIHE)=3847.889 E(IMPR)=106.661 E(VDW )=3330.168 E(ELEC)=-44399.200 | | E(HARM)=0.000 E(CDIH)=8.648 E(NCS )=0.000 E(NOE )=39.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-35545.376 grad(E)=0.560 E(BOND)=1141.584 E(ANGL)=381.765 | | E(DIHE)=3847.848 E(IMPR)=106.644 E(VDW )=3331.782 E(ELEC)=-44402.929 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=39.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-35545.376 grad(E)=0.567 E(BOND)=1141.597 E(ANGL)=381.773 | | E(DIHE)=3847.848 E(IMPR)=106.651 E(VDW )=3331.805 E(ELEC)=-44402.981 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=39.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-35546.219 grad(E)=0.654 E(BOND)=1142.217 E(ANGL)=382.073 | | E(DIHE)=3847.836 E(IMPR)=106.557 E(VDW )=3333.392 E(ELEC)=-44406.161 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=39.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-35546.255 grad(E)=0.534 E(BOND)=1142.079 E(ANGL)=381.998 | | E(DIHE)=3847.837 E(IMPR)=106.459 E(VDW )=3333.121 E(ELEC)=-44405.625 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=39.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-35547.286 grad(E)=0.364 E(BOND)=1142.321 E(ANGL)=381.712 | | E(DIHE)=3847.907 E(IMPR)=106.062 E(VDW )=3334.205 E(ELEC)=-44407.374 | | E(HARM)=0.000 E(CDIH)=8.530 E(NCS )=0.000 E(NOE )=39.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-35547.423 grad(E)=0.477 E(BOND)=1142.566 E(ANGL)=381.644 | | E(DIHE)=3847.947 E(IMPR)=106.032 E(VDW )=3334.780 E(ELEC)=-44408.284 | | E(HARM)=0.000 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=39.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-35548.364 grad(E)=0.558 E(BOND)=1142.860 E(ANGL)=380.850 | | E(DIHE)=3847.758 E(IMPR)=106.194 E(VDW )=3336.008 E(ELEC)=-44410.046 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=39.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-35548.364 grad(E)=0.561 E(BOND)=1142.863 E(ANGL)=380.847 | | E(DIHE)=3847.757 E(IMPR)=106.197 E(VDW )=3336.014 E(ELEC)=-44410.055 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=39.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-35549.232 grad(E)=0.530 E(BOND)=1143.523 E(ANGL)=380.458 | | E(DIHE)=3847.720 E(IMPR)=106.193 E(VDW )=3337.174 E(ELEC)=-44412.447 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=39.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-35549.237 grad(E)=0.490 E(BOND)=1143.460 E(ANGL)=380.476 | | E(DIHE)=3847.722 E(IMPR)=106.152 E(VDW )=3337.088 E(ELEC)=-44412.274 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=39.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-35550.054 grad(E)=0.453 E(BOND)=1144.001 E(ANGL)=380.722 | | E(DIHE)=3847.797 E(IMPR)=106.087 E(VDW )=3337.918 E(ELEC)=-44414.758 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=39.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-35550.101 grad(E)=0.571 E(BOND)=1144.212 E(ANGL)=380.826 | | E(DIHE)=3847.821 E(IMPR)=106.183 E(VDW )=3338.174 E(ELEC)=-44415.511 | | E(HARM)=0.000 E(CDIH)=8.662 E(NCS )=0.000 E(NOE )=39.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-35550.917 grad(E)=0.504 E(BOND)=1144.753 E(ANGL)=381.387 | | E(DIHE)=3847.901 E(IMPR)=106.059 E(VDW )=3339.272 E(ELEC)=-44418.500 | | E(HARM)=0.000 E(CDIH)=8.638 E(NCS )=0.000 E(NOE )=39.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-35550.920 grad(E)=0.477 E(BOND)=1144.715 E(ANGL)=381.351 | | E(DIHE)=3847.896 E(IMPR)=106.038 E(VDW )=3339.213 E(ELEC)=-44418.341 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=39.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-35551.727 grad(E)=0.366 E(BOND)=1144.347 E(ANGL)=381.334 | | E(DIHE)=3847.962 E(IMPR)=105.991 E(VDW )=3339.875 E(ELEC)=-44419.434 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=39.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-35551.894 grad(E)=0.525 E(BOND)=1144.199 E(ANGL)=381.392 | | E(DIHE)=3848.014 E(IMPR)=106.157 E(VDW )=3340.353 E(ELEC)=-44420.203 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=39.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-35552.502 grad(E)=0.721 E(BOND)=1143.562 E(ANGL)=381.095 | | E(DIHE)=3848.119 E(IMPR)=106.441 E(VDW )=3341.461 E(ELEC)=-44421.396 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=39.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-35552.602 grad(E)=0.505 E(BOND)=1143.689 E(ANGL)=381.146 | | E(DIHE)=3848.089 E(IMPR)=106.183 E(VDW )=3341.154 E(ELEC)=-44421.072 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=39.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-35553.456 grad(E)=0.354 E(BOND)=1143.249 E(ANGL)=380.828 | | E(DIHE)=3848.167 E(IMPR)=106.084 E(VDW )=3341.849 E(ELEC)=-44421.867 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=39.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-35553.539 grad(E)=0.456 E(BOND)=1143.139 E(ANGL)=380.737 | | E(DIHE)=3848.204 E(IMPR)=106.185 E(VDW )=3342.151 E(ELEC)=-44422.202 | | E(HARM)=0.000 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=39.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-35554.474 grad(E)=0.378 E(BOND)=1143.003 E(ANGL)=380.890 | | E(DIHE)=3848.325 E(IMPR)=105.958 E(VDW )=3342.968 E(ELEC)=-44423.901 | | E(HARM)=0.000 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=39.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-35554.526 grad(E)=0.470 E(BOND)=1143.030 E(ANGL)=380.978 | | E(DIHE)=3848.364 E(IMPR)=105.992 E(VDW )=3343.215 E(ELEC)=-44424.401 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=39.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-35555.102 grad(E)=0.785 E(BOND)=1142.924 E(ANGL)=381.378 | | E(DIHE)=3848.245 E(IMPR)=106.352 E(VDW )=3344.267 E(ELEC)=-44426.542 | | E(HARM)=0.000 E(CDIH)=8.647 E(NCS )=0.000 E(NOE )=39.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-35555.223 grad(E)=0.537 E(BOND)=1142.900 E(ANGL)=381.226 | | E(DIHE)=3848.279 E(IMPR)=106.056 E(VDW )=3343.953 E(ELEC)=-44425.915 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=39.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-35556.008 grad(E)=0.407 E(BOND)=1142.716 E(ANGL)=381.336 | | E(DIHE)=3848.149 E(IMPR)=105.961 E(VDW )=3344.670 E(ELEC)=-44427.061 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=39.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-35556.021 grad(E)=0.460 E(BOND)=1142.715 E(ANGL)=381.368 | | E(DIHE)=3848.131 E(IMPR)=106.002 E(VDW )=3344.777 E(ELEC)=-44427.227 | | E(HARM)=0.000 E(CDIH)=8.626 E(NCS )=0.000 E(NOE )=39.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-35556.679 grad(E)=0.437 E(BOND)=1142.476 E(ANGL)=381.206 | | E(DIHE)=3848.125 E(IMPR)=105.895 E(VDW )=3345.327 E(ELEC)=-44427.830 | | E(HARM)=0.000 E(CDIH)=8.584 E(NCS )=0.000 E(NOE )=39.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-35556.691 grad(E)=0.497 E(BOND)=1142.457 E(ANGL)=381.193 | | E(DIHE)=3848.125 E(IMPR)=105.935 E(VDW )=3345.410 E(ELEC)=-44427.919 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=39.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-35557.466 grad(E)=0.367 E(BOND)=1142.389 E(ANGL)=381.049 | | E(DIHE)=3848.157 E(IMPR)=105.674 E(VDW )=3345.999 E(ELEC)=-44428.746 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=39.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-35557.486 grad(E)=0.425 E(BOND)=1142.411 E(ANGL)=381.043 | | E(DIHE)=3848.164 E(IMPR)=105.688 E(VDW )=3346.112 E(ELEC)=-44428.900 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=39.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35558.226 grad(E)=0.355 E(BOND)=1142.948 E(ANGL)=381.131 | | E(DIHE)=3848.172 E(IMPR)=105.566 E(VDW )=3346.650 E(ELEC)=-44430.656 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=39.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-35558.288 grad(E)=0.462 E(BOND)=1143.215 E(ANGL)=381.204 | | E(DIHE)=3848.177 E(IMPR)=105.632 E(VDW )=3346.863 E(ELEC)=-44431.334 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=39.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-35558.879 grad(E)=0.601 E(BOND)=1144.307 E(ANGL)=381.458 | | E(DIHE)=3848.159 E(IMPR)=105.685 E(VDW )=3347.506 E(ELEC)=-44433.925 | | E(HARM)=0.000 E(CDIH)=8.623 E(NCS )=0.000 E(NOE )=39.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-35558.923 grad(E)=0.466 E(BOND)=1144.047 E(ANGL)=381.383 | | E(DIHE)=3848.162 E(IMPR)=105.569 E(VDW )=3347.370 E(ELEC)=-44433.388 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=39.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-35559.614 grad(E)=0.379 E(BOND)=1144.781 E(ANGL)=381.290 | | E(DIHE)=3848.226 E(IMPR)=105.437 E(VDW )=3347.752 E(ELEC)=-44434.983 | | E(HARM)=0.000 E(CDIH)=8.631 E(NCS )=0.000 E(NOE )=39.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-35559.619 grad(E)=0.412 E(BOND)=1144.866 E(ANGL)=381.291 | | E(DIHE)=3848.232 E(IMPR)=105.459 E(VDW )=3347.789 E(ELEC)=-44435.134 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=39.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-35560.314 grad(E)=0.344 E(BOND)=1144.701 E(ANGL)=380.859 | | E(DIHE)=3848.219 E(IMPR)=105.465 E(VDW )=3347.933 E(ELEC)=-44435.271 | | E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=39.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-35560.366 grad(E)=0.443 E(BOND)=1144.696 E(ANGL)=380.739 | | E(DIHE)=3848.215 E(IMPR)=105.564 E(VDW )=3347.988 E(ELEC)=-44435.319 | | E(HARM)=0.000 E(CDIH)=8.604 E(NCS )=0.000 E(NOE )=39.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-35560.918 grad(E)=0.596 E(BOND)=1144.148 E(ANGL)=380.481 | | E(DIHE)=3848.305 E(IMPR)=105.717 E(VDW )=3348.131 E(ELEC)=-44435.299 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=39.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-35560.958 grad(E)=0.463 E(BOND)=1144.233 E(ANGL)=380.516 | | E(DIHE)=3848.286 E(IMPR)=105.583 E(VDW )=3348.099 E(ELEC)=-44435.304 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=39.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-35561.659 grad(E)=0.359 E(BOND)=1144.035 E(ANGL)=380.663 | | E(DIHE)=3848.211 E(IMPR)=105.595 E(VDW )=3348.211 E(ELEC)=-44435.896 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=38.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-35561.684 grad(E)=0.426 E(BOND)=1144.028 E(ANGL)=380.719 | | E(DIHE)=3848.195 E(IMPR)=105.663 E(VDW )=3348.239 E(ELEC)=-44436.028 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=38.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-35562.171 grad(E)=0.556 E(BOND)=1144.159 E(ANGL)=381.108 | | E(DIHE)=3848.070 E(IMPR)=105.938 E(VDW )=3348.334 E(ELEC)=-44437.190 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=38.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-35562.194 grad(E)=0.453 E(BOND)=1144.117 E(ANGL)=381.028 | | E(DIHE)=3848.091 E(IMPR)=105.816 E(VDW )=3348.316 E(ELEC)=-44436.987 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=38.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35562.817 grad(E)=0.326 E(BOND)=1144.172 E(ANGL)=381.263 | | E(DIHE)=3848.102 E(IMPR)=105.818 E(VDW )=3348.349 E(ELEC)=-44437.887 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=38.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-35562.849 grad(E)=0.398 E(BOND)=1144.228 E(ANGL)=381.353 | | E(DIHE)=3848.106 E(IMPR)=105.891 E(VDW )=3348.361 E(ELEC)=-44438.139 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.338 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.308 E(NOE)= 4.737 NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.338 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.308 E(NOE)= 4.737 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.035 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.135 E(NOE)= 0.917 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.876 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 180 ========== set-i-atoms 35 MET HE1 35 MET HE2 35 MET HE3 set-j-atoms 86 ASN HB2 R= 4.761 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.151 E(NOE)= 1.138 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.327 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.177 E(NOE)= 1.569 ========== spectrum 1 restraint 330 ========== set-i-atoms 35 MET HE1 35 MET HE2 35 MET HE3 set-j-atoms 90 VAL HG11 90 VAL HG12 90 VAL HG13 R= 3.835 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.165 E(NOE)= 1.356 ========== spectrum 1 restraint 431 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HG R= 4.252 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.162 E(NOE)= 1.315 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.193 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.113 E(NOE)= 0.634 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.528 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.158 E(NOE)= 1.247 ========== spectrum 1 restraint 800 ========== set-i-atoms 74 LYS HD1 set-j-atoms 75 VAL HN R= 5.319 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.169 E(NOE)= 1.422 ========== spectrum 1 restraint 1047 ========== set-i-atoms 133 GLU HB1 set-j-atoms 134 GLU HN R= 4.031 NOE= 0.00 (- 0.00/+ 3.88) Delta= -0.151 E(NOE)= 1.136 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.033 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 1146 ========== set-i-atoms 18 HIS HD2 set-j-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 R= 4.802 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 1355 ========== set-i-atoms 35 MET HN set-j-atoms 35 MET HG1 35 MET HG2 R= 3.944 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 1362 ========== set-i-atoms 35 MET HG1 35 MET HG2 set-j-atoms 87 LEU HD11 87 LEU HD12 87 LEU HD13 87 LEU HD21 87 LEU HD22 87 LEU HD23 R= 4.224 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.164 E(NOE)= 1.351 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.147 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.157 E(NOE)= 1.229 ========== spectrum 1 restraint 1491 ========== set-i-atoms 51 GLN HB1 51 GLN HB2 set-j-atoms 53 PHE HD1 53 PHE HD2 R= 4.068 NOE= 0.00 (- 0.00/+ 3.94) Delta= -0.128 E(NOE)= 0.816 ========== spectrum 1 restraint 1498 ========== set-i-atoms 51 GLN HG1 51 GLN HG2 set-j-atoms 71 VAL HG11 71 VAL HG12 71 VAL HG13 71 VAL HG21 71 VAL HG22 71 VAL HG23 R= 3.999 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.139 E(NOE)= 0.969 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.338 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.308 E(NOE)= 4.737 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.164 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.124 E(NOE)= 0.767 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 19 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 19 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 19.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.197453E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 130 TRP N 130 TRP CA 130 TRP C 131 ASN N Dihedral= 161.767 Energy= 0.010 C= 1.000 Equil= 140.000 Delta= -5.767 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 1 RMS deviation= 0.863 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.863140 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 51 CB | 51 CG ) 1.463 1.520 -0.057 0.812 250.000 ( 68 CB | 68 CG ) 1.468 1.520 -0.052 0.686 250.000 ( 68 CD | 68 CE ) 1.466 1.520 -0.054 0.733 250.000 ( 129 C | 130 N ) 1.274 1.329 -0.055 0.757 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.193170E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 105.725 111.140 -5.415 2.233 250.000 ( 15 HN | 15 N | 15 CA ) 114.006 119.237 -5.230 0.417 50.000 ( 15 N | 15 CA | 15 C ) 106.125 111.140 -5.015 1.915 250.000 ( 15 CB | 15 CG | 15 HG ) 102.596 109.249 -6.653 0.674 50.000 ( 14 C | 15 N | 15 HN ) 124.672 119.249 5.423 0.448 50.000 ( 26 CA | 26 CB | 26 HB2 ) 104.257 109.283 -5.026 0.385 50.000 ( 38 HH21| 38 NH2 | 38 HH22) 114.090 120.002 -5.911 0.532 50.000 ( 51 HB2 | 51 CB | 51 CG ) 102.883 108.724 -5.840 0.519 50.000 ( 51 CB | 51 CG | 51 HG1 ) 102.297 108.724 -6.426 0.629 50.000 ( 51 HG2 | 51 CG | 51 CD ) 114.219 108.588 5.632 0.483 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 114.616 120.002 -5.386 0.442 50.000 ( 55 N | 55 CA | 55 C ) 105.140 111.140 -5.999 2.741 250.000 ( 58 CZ | 58 NH1 | 58 HH11) 125.777 119.999 5.777 0.508 50.000 ( 58 HH11| 58 NH1 | 58 HH12) 113.836 120.002 -6.166 0.579 50.000 ( 68 CD | 68 CE | 68 HE1 ) 101.061 108.724 -7.663 0.894 50.000 ( 76 N | 76 CA | 76 C ) 105.601 111.140 -5.538 2.336 250.000 ( 106 CB | 106 CA | 106 C ) 104.823 110.109 -5.286 2.128 250.000 ( 121 N | 121 CA | 121 HA ) 101.345 108.051 -6.706 0.685 50.000 ( 121 N | 121 CA | 121 C ) 117.690 111.140 6.550 3.267 250.000 ( 121 HA | 121 CA | 121 C ) 102.414 108.991 -6.578 0.659 50.000 ( 120 C | 121 N | 121 CA ) 127.041 121.654 5.387 2.210 250.000 ( 130 C | 131 N | 131 CA ) 126.863 121.654 5.209 2.066 250.000 ( 139 HE2 | 139 NE2 | 139 CE1 ) 120.184 125.190 -5.005 0.382 50.000 ( 152 N | 152 CA | 152 HA ) 102.377 108.051 -5.673 0.490 50.000 ( 156 HA | 156 CA | 156 C ) 100.299 108.991 -8.692 1.151 50.000 ( 163 N | 163 CA | 163 C ) 105.637 111.140 -5.503 2.306 250.000 ( 165 N | 165 CA | 165 C ) 104.191 111.140 -6.948 3.677 250.000 ( 173 N | 173 CA | 173 C ) 106.128 111.140 -5.011 1.912 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 28 RMS deviation= 1.039 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03913 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 28.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 14 CA | 14 C | 15 N | 15 CA ) 172.313 180.000 7.687 1.800 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -171.110 180.000 -8.890 2.407 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) -173.116 180.000 -6.884 1.444 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.180 180.000 -5.820 1.032 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -171.313 180.000 -8.687 2.299 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.778 180.000 -5.222 0.831 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -174.323 180.000 -5.677 0.982 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 171.854 180.000 8.146 2.022 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 173.307 180.000 6.693 1.365 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -171.443 180.000 -8.557 2.231 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -173.969 180.000 -6.031 1.108 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 174.360 180.000 5.640 0.969 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.588 180.000 -5.412 0.892 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.568 180.000 5.432 0.899 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.878 180.000 -5.122 0.799 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -170.558 180.000 -9.442 2.715 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) 173.974 180.000 6.026 1.106 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.298 180.000 -8.702 2.307 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) 174.953 180.000 5.047 0.776 100.000 0 ( 126 CA | 126 C | 127 N | 127 CA ) 174.680 180.000 5.320 0.862 100.000 0 ( 127 CA | 127 C | 128 N | 128 CA ) -173.282 180.000 -6.718 1.375 100.000 0 ( 131 CA | 131 C | 132 N | 132 CA ) 172.450 180.000 7.550 1.736 100.000 0 ( 140 CA | 140 C | 141 N | 141 CA ) -173.120 180.000 -6.880 1.442 100.000 0 ( 154 CA | 154 C | 155 N | 155 CA ) -174.377 180.000 -5.623 0.963 100.000 0 ( 155 CA | 155 C | 156 N | 156 CA ) -173.116 180.000 -6.884 1.444 100.000 0 ( 162 CA | 162 C | 163 N | 163 CA ) 174.291 180.000 5.709 0.993 100.000 0 ( 163 CA | 163 C | 164 N | 164 CA ) -172.146 180.000 -7.854 1.879 100.000 0 ( 164 CA | 164 C | 165 N | 165 CA ) 173.483 180.000 6.517 1.294 100.000 0 ( 165 CA | 165 C | 166 N | 166 CA ) -174.372 180.000 -5.628 0.965 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) 174.895 180.000 5.105 0.794 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 30 RMS deviation= 1.346 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.34610 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 30.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6540 atoms have been selected out of 9334 SELRPN: 6540 atoms have been selected out of 9334 SELRPN: 6540 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 2794 atoms have been selected out of 9334 SELRPN: 2794 atoms have been selected out of 9334 SELRPN: 2794 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2794 atoms have been selected out of 9334 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19620 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-35849.035 grad(E)=2.557 E(BOND)=1144.228 E(ANGL)=196.943 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3348.361 E(ELEC)=-44438.139 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1291008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2120 ----------------------- | Etotal =-23784.906 grad(E)=60.373 E(BOND)=5288.053 E(ANGL)=7028.485 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3556.563 E(ELEC)=-43557.580 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-35849.240 grad(E)=2.562 E(BOND)=1142.320 E(ANGL)=195.416 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3348.000 E(ELEC)=-44434.549 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-35849.571 grad(E)=2.558 E(BOND)=1143.288 E(ANGL)=195.980 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3347.611 E(ELEC)=-44436.022 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-35849.767 grad(E)=2.564 E(BOND)=1144.987 E(ANGL)=196.973 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3347.024 E(ELEC)=-44438.324 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-35850.597 grad(E)=2.559 E(BOND)=1145.080 E(ANGL)=197.049 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3345.913 E(ELEC)=-44438.210 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-35851.007 grad(E)=2.566 E(BOND)=1145.684 E(ANGL)=197.231 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3344.541 E(ELEC)=-44438.035 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-35851.213 grad(E)=2.617 E(BOND)=1139.127 E(ANGL)=193.059 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3342.315 E(ELEC)=-44425.287 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-35851.683 grad(E)=2.570 E(BOND)=1141.878 E(ANGL)=194.682 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3343.275 E(ELEC)=-44431.090 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-35852.000 grad(E)=2.564 E(BOND)=1145.757 E(ANGL)=197.812 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3342.152 E(ELEC)=-44437.293 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-35852.125 grad(E)=2.557 E(BOND)=1144.298 E(ANGL)=196.619 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3342.527 E(ELEC)=-44435.141 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-35852.253 grad(E)=2.556 E(BOND)=1144.304 E(ANGL)=196.699 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3342.402 E(ELEC)=-44435.229 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0034 ----------------------- | Etotal =-35853.116 grad(E)=2.561 E(BOND)=1144.508 E(ANGL)=197.480 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3341.324 E(ELEC)=-44435.999 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0040 ----------------------- | Etotal =-35853.464 grad(E)=2.581 E(BOND)=1145.079 E(ANGL)=198.527 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3340.201 E(ELEC)=-44436.844 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-35853.669 grad(E)=2.606 E(BOND)=1139.460 E(ANGL)=194.687 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3337.936 E(ELEC)=-44425.324 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-35854.189 grad(E)=2.564 E(BOND)=1141.885 E(ANGL)=196.071 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3338.911 E(ELEC)=-44430.628 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-35854.539 grad(E)=2.556 E(BOND)=1142.536 E(ANGL)=196.299 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3338.477 E(ELEC)=-44431.423 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-35854.578 grad(E)=2.556 E(BOND)=1142.935 E(ANGL)=196.421 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3338.284 E(ELEC)=-44431.789 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-35854.744 grad(E)=2.556 E(BOND)=1143.944 E(ANGL)=196.695 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3337.924 E(ELEC)=-44432.879 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0029 ----------------------- | Etotal =-35855.143 grad(E)=2.569 E(BOND)=1149.521 E(ANGL)=198.282 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3336.072 E(ELEC)=-44438.590 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-35855.627 grad(E)=2.568 E(BOND)=1147.823 E(ANGL)=195.085 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3333.717 E(ELEC)=-44431.823 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-35855.637 grad(E)=2.564 E(BOND)=1148.019 E(ANGL)=195.449 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3334.013 E(ELEC)=-44432.690 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-35856.212 grad(E)=2.560 E(BOND)=1146.364 E(ANGL)=195.354 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3332.481 E(ELEC)=-44429.983 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0010 ----------------------- | Etotal =-35856.703 grad(E)=2.563 E(BOND)=1143.327 E(ANGL)=195.280 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3329.364 E(ELEC)=-44424.246 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0014 ----------------------- | Etotal =-35855.925 grad(E)=2.610 E(BOND)=1145.944 E(ANGL)=201.006 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3325.394 E(ELEC)=-44427.841 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-35856.999 grad(E)=2.557 E(BOND)=1143.886 E(ANGL)=197.065 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3327.973 E(ELEC)=-44425.494 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-35857.133 grad(E)=2.558 E(BOND)=1142.298 E(ANGL)=196.266 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3327.403 E(ELEC)=-44422.672 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-35857.142 grad(E)=2.560 E(BOND)=1141.772 E(ANGL)=196.020 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3327.212 E(ELEC)=-44421.718 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-35857.405 grad(E)=2.559 E(BOND)=1141.438 E(ANGL)=196.069 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3326.554 E(ELEC)=-44421.038 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0018 ----------------------- | Etotal =-35858.023 grad(E)=2.567 E(BOND)=1140.168 E(ANGL)=196.442 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3323.274 E(ELEC)=-44417.480 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-35858.850 grad(E)=2.557 E(BOND)=1141.279 E(ANGL)=196.945 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3319.783 E(ELEC)=-44416.429 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-35858.853 grad(E)=2.557 E(BOND)=1141.180 E(ANGL)=196.910 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3319.978 E(ELEC)=-44416.493 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-35858.824 grad(E)=2.571 E(BOND)=1141.472 E(ANGL)=195.575 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3319.250 E(ELEC)=-44414.694 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-35858.933 grad(E)=2.557 E(BOND)=1141.299 E(ANGL)=196.218 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3319.641 E(ELEC)=-44415.663 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-35859.084 grad(E)=2.556 E(BOND)=1142.714 E(ANGL)=196.081 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3319.343 E(ELEC)=-44416.794 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0036 ----------------------- | Etotal =-35859.740 grad(E)=2.561 E(BOND)=1155.940 E(ANGL)=194.934 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3316.746 E(ELEC)=-44426.932 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0014 ----------------------- | Etotal =-35860.343 grad(E)=2.574 E(BOND)=1151.113 E(ANGL)=196.691 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3313.223 E(ELEC)=-44420.942 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0003 ----------------------- | Etotal =-35860.379 grad(E)=2.567 E(BOND)=1151.963 E(ANGL)=196.302 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3313.888 E(ELEC)=-44422.105 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-35860.517 grad(E)=2.576 E(BOND)=1139.896 E(ANGL)=196.489 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3310.991 E(ELEC)=-44407.464 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-35860.738 grad(E)=2.558 E(BOND)=1145.105 E(ANGL)=196.245 | | E(DIHE)=3848.106 E(IMPR)=4.115 E(VDW )=3312.252 E(ELEC)=-44413.912 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (refx=x) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9334 SELRPN: 0 atoms have been selected out of 9334 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28002 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 1291130 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-38939.222 grad(E)=2.261 E(BOND)=1145.105 E(ANGL)=196.245 | | E(DIHE)=769.621 E(IMPR)=4.115 E(VDW )=3312.252 E(ELEC)=-44413.912 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-38948.696 grad(E)=2.038 E(BOND)=1141.020 E(ANGL)=197.074 | | E(DIHE)=769.735 E(IMPR)=4.230 E(VDW )=3310.354 E(ELEC)=-44417.406 | | E(HARM)=0.007 E(CDIH)=7.621 E(NCS )=0.000 E(NOE )=38.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-38986.894 grad(E)=2.308 E(BOND)=1132.057 E(ANGL)=215.216 | | E(DIHE)=770.858 E(IMPR)=5.553 E(VDW )=3295.126 E(ELEC)=-44447.103 | | E(HARM)=0.603 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=37.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-39029.960 grad(E)=1.986 E(BOND)=1116.963 E(ANGL)=245.141 | | E(DIHE)=770.940 E(IMPR)=9.066 E(VDW )=3280.832 E(ELEC)=-44493.745 | | E(HARM)=2.685 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=34.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-39030.332 grad(E)=1.802 E(BOND)=1115.428 E(ANGL)=241.819 | | E(DIHE)=770.921 E(IMPR)=8.698 E(VDW )=3281.928 E(ELEC)=-44489.793 | | E(HARM)=2.438 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=34.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-39067.182 grad(E)=1.458 E(BOND)=1109.181 E(ANGL)=249.727 | | E(DIHE)=771.364 E(IMPR)=12.457 E(VDW )=3264.699 E(ELEC)=-44514.833 | | E(HARM)=4.510 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=32.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-39073.633 grad(E)=2.068 E(BOND)=1114.276 E(ANGL)=258.761 | | E(DIHE)=771.754 E(IMPR)=15.421 E(VDW )=3254.818 E(ELEC)=-44530.655 | | E(HARM)=6.364 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=31.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-39097.194 grad(E)=2.321 E(BOND)=1123.543 E(ANGL)=280.295 | | E(DIHE)=772.393 E(IMPR)=25.577 E(VDW )=3227.941 E(ELEC)=-44575.687 | | E(HARM)=13.235 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=27.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-39103.565 grad(E)=1.469 E(BOND)=1111.732 E(ANGL)=271.238 | | E(DIHE)=772.137 E(IMPR)=22.028 E(VDW )=3235.740 E(ELEC)=-44561.615 | | E(HARM)=10.716 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=28.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-39124.169 grad(E)=1.122 E(BOND)=1109.684 E(ANGL)=270.957 | | E(DIHE)=772.196 E(IMPR)=25.566 E(VDW )=3228.404 E(ELEC)=-44575.735 | | E(HARM)=13.203 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=27.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-39127.575 grad(E)=1.549 E(BOND)=1113.915 E(ANGL)=272.669 | | E(DIHE)=772.271 E(IMPR)=27.914 E(VDW )=3224.313 E(ELEC)=-44584.289 | | E(HARM)=14.956 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=26.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-39143.128 grad(E)=1.803 E(BOND)=1120.138 E(ANGL)=277.212 | | E(DIHE)=772.903 E(IMPR)=34.687 E(VDW )=3217.351 E(ELEC)=-44614.953 | | E(HARM)=20.431 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=24.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-39145.277 grad(E)=1.277 E(BOND)=1114.647 E(ANGL)=274.614 | | E(DIHE)=772.717 E(IMPR)=32.814 E(VDW )=3218.963 E(ELEC)=-44606.978 | | E(HARM)=18.853 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=25.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-39160.971 grad(E)=1.053 E(BOND)=1112.255 E(ANGL)=276.108 | | E(DIHE)=772.793 E(IMPR)=36.242 E(VDW )=3219.059 E(ELEC)=-44626.652 | | E(HARM)=21.959 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=24.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-39162.559 grad(E)=1.391 E(BOND)=1114.223 E(ANGL)=277.878 | | E(DIHE)=772.843 E(IMPR)=37.830 E(VDW )=3219.288 E(ELEC)=-44635.212 | | E(HARM)=23.466 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=23.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-39177.228 grad(E)=1.280 E(BOND)=1108.738 E(ANGL)=280.671 | | E(DIHE)=773.219 E(IMPR)=42.679 E(VDW )=3222.344 E(ELEC)=-44660.919 | | E(HARM)=28.971 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=22.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-39177.574 grad(E)=1.096 E(BOND)=1108.003 E(ANGL)=279.843 | | E(DIHE)=773.163 E(IMPR)=42.006 E(VDW )=3221.862 E(ELEC)=-44657.527 | | E(HARM)=28.178 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=23.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-39189.296 grad(E)=0.907 E(BOND)=1105.215 E(ANGL)=280.649 | | E(DIHE)=773.529 E(IMPR)=44.083 E(VDW )=3223.678 E(ELEC)=-44673.200 | | E(HARM)=31.406 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=22.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-39190.243 grad(E)=1.169 E(BOND)=1106.289 E(ANGL)=281.667 | | E(DIHE)=773.678 E(IMPR)=44.911 E(VDW )=3224.473 E(ELEC)=-44679.102 | | E(HARM)=32.727 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=22.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-39200.219 grad(E)=1.251 E(BOND)=1108.147 E(ANGL)=285.358 | | E(DIHE)=774.214 E(IMPR)=47.737 E(VDW )=3223.893 E(ELEC)=-44702.425 | | E(HARM)=38.019 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=22.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-39200.682 grad(E)=1.020 E(BOND)=1106.334 E(ANGL)=284.259 | | E(DIHE)=774.114 E(IMPR)=47.219 E(VDW )=3223.936 E(ELEC)=-44698.354 | | E(HARM)=37.034 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=22.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-39211.294 grad(E)=0.803 E(BOND)=1103.951 E(ANGL)=286.748 | | E(DIHE)=774.624 E(IMPR)=48.689 E(VDW )=3220.606 E(ELEC)=-44711.140 | | E(HARM)=40.592 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=21.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-39212.601 grad(E)=1.077 E(BOND)=1105.082 E(ANGL)=288.979 | | E(DIHE)=774.890 E(IMPR)=49.474 E(VDW )=3219.088 E(ELEC)=-44717.492 | | E(HARM)=42.504 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=21.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-39222.197 grad(E)=1.247 E(BOND)=1106.211 E(ANGL)=294.901 | | E(DIHE)=775.666 E(IMPR)=51.123 E(VDW )=3211.703 E(ELEC)=-44735.027 | | E(HARM)=48.177 E(CDIH)=3.540 E(NCS )=0.000 E(NOE )=21.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-39222.560 grad(E)=1.040 E(BOND)=1104.816 E(ANGL)=293.564 | | E(DIHE)=775.536 E(IMPR)=50.835 E(VDW )=3212.828 E(ELEC)=-44732.215 | | E(HARM)=47.206 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=21.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-39232.083 grad(E)=0.902 E(BOND)=1103.393 E(ANGL)=298.002 | | E(DIHE)=776.399 E(IMPR)=52.286 E(VDW )=3206.251 E(ELEC)=-44745.040 | | E(HARM)=51.940 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=21.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-39232.100 grad(E)=0.938 E(BOND)=1103.558 E(ANGL)=298.281 | | E(DIHE)=776.438 E(IMPR)=52.355 E(VDW )=3205.976 E(ELEC)=-44745.603 | | E(HARM)=52.161 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=21.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-39239.459 grad(E)=0.889 E(BOND)=1102.135 E(ANGL)=305.513 | | E(DIHE)=777.209 E(IMPR)=53.597 E(VDW )=3201.248 E(ELEC)=-44759.051 | | E(HARM)=56.631 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=20.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-39239.461 grad(E)=0.874 E(BOND)=1102.079 E(ANGL)=305.354 | | E(DIHE)=777.194 E(IMPR)=53.573 E(VDW )=3201.330 E(ELEC)=-44758.807 | | E(HARM)=56.545 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=20.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-39245.445 grad(E)=0.871 E(BOND)=1100.852 E(ANGL)=310.216 | | E(DIHE)=777.855 E(IMPR)=54.572 E(VDW )=3198.374 E(ELEC)=-44770.555 | | E(HARM)=60.378 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=20.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-39245.486 grad(E)=0.805 E(BOND)=1100.605 E(ANGL)=309.748 | | E(DIHE)=777.803 E(IMPR)=54.490 E(VDW )=3198.589 E(ELEC)=-44769.653 | | E(HARM)=60.071 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=20.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-39251.453 grad(E)=0.705 E(BOND)=1099.868 E(ANGL)=311.286 | | E(DIHE)=778.353 E(IMPR)=55.368 E(VDW )=3196.862 E(ELEC)=-44779.046 | | E(HARM)=63.044 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=20.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-39251.586 grad(E)=0.812 E(BOND)=1100.283 E(ANGL)=311.767 | | E(DIHE)=778.452 E(IMPR)=55.533 E(VDW )=3196.585 E(ELEC)=-44780.685 | | E(HARM)=63.589 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=20.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-39256.678 grad(E)=0.898 E(BOND)=1101.543 E(ANGL)=314.612 | | E(DIHE)=779.017 E(IMPR)=56.832 E(VDW )=3195.469 E(ELEC)=-44794.684 | | E(HARM)=67.485 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=20.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-39256.779 grad(E)=0.792 E(BOND)=1100.920 E(ANGL)=314.118 | | E(DIHE)=778.944 E(IMPR)=56.663 E(VDW )=3195.585 E(ELEC)=-44792.967 | | E(HARM)=66.986 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=20.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-39262.266 grad(E)=0.674 E(BOND)=1100.098 E(ANGL)=315.950 | | E(DIHE)=779.393 E(IMPR)=58.137 E(VDW )=3196.400 E(ELEC)=-44805.008 | | E(HARM)=70.311 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=19.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-39262.409 grad(E)=0.768 E(BOND)=1100.467 E(ANGL)=316.510 | | E(DIHE)=779.483 E(IMPR)=58.434 E(VDW )=3196.586 E(ELEC)=-44807.314 | | E(HARM)=70.980 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=19.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-39266.273 grad(E)=0.900 E(BOND)=1101.073 E(ANGL)=319.091 | | E(DIHE)=780.056 E(IMPR)=60.299 E(VDW )=3196.823 E(ELEC)=-44820.811 | | E(HARM)=74.898 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=19.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-39266.585 grad(E)=0.710 E(BOND)=1100.247 E(ANGL)=318.326 | | E(DIHE)=779.928 E(IMPR)=59.884 E(VDW )=3196.742 E(ELEC)=-44817.911 | | E(HARM)=74.025 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=19.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-39270.819 grad(E)=0.616 E(BOND)=1099.298 E(ANGL)=318.970 | | E(DIHE)=780.227 E(IMPR)=61.165 E(VDW )=3196.528 E(ELEC)=-44825.829 | | E(HARM)=76.521 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=20.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28002 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-39347.339 grad(E)=0.607 E(BOND)=1099.298 E(ANGL)=318.970 | | E(DIHE)=780.227 E(IMPR)=61.165 E(VDW )=3196.528 E(ELEC)=-44825.829 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=20.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0010 ----------------------- | Etotal =-39346.570 grad(E)=1.363 E(BOND)=1103.739 E(ANGL)=314.197 | | E(DIHE)=779.995 E(IMPR)=61.485 E(VDW )=3195.994 E(ELEC)=-44824.923 | | E(HARM)=0.069 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=19.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-39349.668 grad(E)=0.542 E(BOND)=1099.295 E(ANGL)=316.402 | | E(DIHE)=780.114 E(IMPR)=61.306 E(VDW )=3196.265 E(ELEC)=-44825.409 | | E(HARM)=0.015 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=19.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-39352.272 grad(E)=0.403 E(BOND)=1100.043 E(ANGL)=314.245 | | E(DIHE)=780.044 E(IMPR)=61.629 E(VDW )=3195.336 E(ELEC)=-44826.179 | | E(HARM)=0.059 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=20.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-39352.806 grad(E)=0.564 E(BOND)=1101.283 E(ANGL)=313.076 | | E(DIHE)=780.000 E(IMPR)=61.866 E(VDW )=3194.713 E(ELEC)=-44826.713 | | E(HARM)=0.113 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=20.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-39356.262 grad(E)=0.577 E(BOND)=1101.742 E(ANGL)=312.483 | | E(DIHE)=780.078 E(IMPR)=62.848 E(VDW )=3194.146 E(ELEC)=-44830.525 | | E(HARM)=0.326 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=20.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-39356.302 grad(E)=0.643 E(BOND)=1102.010 E(ANGL)=312.497 | | E(DIHE)=780.089 E(IMPR)=62.970 E(VDW )=3194.088 E(ELEC)=-44830.979 | | E(HARM)=0.361 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=20.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-39360.685 grad(E)=0.531 E(BOND)=1100.449 E(ANGL)=314.892 | | E(DIHE)=780.215 E(IMPR)=64.423 E(VDW )=3194.663 E(ELEC)=-44838.935 | | E(HARM)=0.797 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=20.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1291216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-39360.984 grad(E)=0.674 E(BOND)=1100.605 E(ANGL)=315.995 | | E(DIHE)=780.263 E(IMPR)=64.937 E(VDW )=3194.903 E(ELEC)=-44841.627 | | E(HARM)=0.997 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=20.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-39364.980 grad(E)=0.756 E(BOND)=1100.877 E(ANGL)=322.684 | | E(DIHE)=780.591 E(IMPR)=67.606 E(VDW )=3195.785 E(ELEC)=-44857.256 | | E(HARM)=2.033 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=20.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-39365.069 grad(E)=0.654 E(BOND)=1100.466 E(ANGL)=321.715 | | E(DIHE)=780.547 E(IMPR)=67.255 E(VDW )=3195.654 E(ELEC)=-44855.251 | | E(HARM)=1.874 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=20.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-39369.109 grad(E)=0.655 E(BOND)=1100.559 E(ANGL)=324.681 | | E(DIHE)=780.986 E(IMPR)=69.639 E(VDW )=3196.047 E(ELEC)=-44867.233 | | E(HARM)=3.002 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=20.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-39369.119 grad(E)=0.688 E(BOND)=1100.685 E(ANGL)=324.876 | | E(DIHE)=781.010 E(IMPR)=69.769 E(VDW )=3196.074 E(ELEC)=-44867.871 | | E(HARM)=3.071 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=20.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-39373.755 grad(E)=0.579 E(BOND)=1100.650 E(ANGL)=326.736 | | E(DIHE)=781.448 E(IMPR)=71.934 E(VDW )=3196.319 E(ELEC)=-44878.325 | | E(HARM)=4.605 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=20.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-39373.856 grad(E)=0.668 E(BOND)=1101.055 E(ANGL)=327.193 | | E(DIHE)=781.525 E(IMPR)=72.311 E(VDW )=3196.383 E(ELEC)=-44880.111 | | E(HARM)=4.907 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=20.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-39378.112 grad(E)=0.726 E(BOND)=1102.319 E(ANGL)=330.207 | | E(DIHE)=782.069 E(IMPR)=74.546 E(VDW )=3195.198 E(ELEC)=-44892.161 | | E(HARM)=7.043 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=20.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-39378.121 grad(E)=0.696 E(BOND)=1102.147 E(ANGL)=330.045 | | E(DIHE)=782.045 E(IMPR)=74.450 E(VDW )=3195.243 E(ELEC)=-44891.649 | | E(HARM)=6.942 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=20.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-39383.163 grad(E)=0.626 E(BOND)=1102.218 E(ANGL)=333.011 | | E(DIHE)=782.688 E(IMPR)=76.394 E(VDW )=3193.731 E(ELEC)=-44902.960 | | E(HARM)=9.311 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=19.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-39383.330 grad(E)=0.742 E(BOND)=1102.724 E(ANGL)=333.863 | | E(DIHE)=782.831 E(IMPR)=76.829 E(VDW )=3193.438 E(ELEC)=-44905.411 | | E(HARM)=9.884 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=19.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-39388.306 grad(E)=0.686 E(BOND)=1101.044 E(ANGL)=338.217 | | E(DIHE)=783.568 E(IMPR)=78.538 E(VDW )=3191.729 E(ELEC)=-44916.968 | | E(HARM)=13.313 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=19.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-39388.315 grad(E)=0.659 E(BOND)=1100.983 E(ANGL)=338.003 | | E(DIHE)=783.538 E(IMPR)=78.468 E(VDW )=3191.789 E(ELEC)=-44916.511 | | E(HARM)=13.165 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=19.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-39391.939 grad(E)=0.629 E(BOND)=1100.790 E(ANGL)=340.552 | | E(DIHE)=784.103 E(IMPR)=79.425 E(VDW )=3190.317 E(ELEC)=-44925.607 | | E(HARM)=16.001 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=19.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-39391.963 grad(E)=0.579 E(BOND)=1100.635 E(ANGL)=340.308 | | E(DIHE)=784.060 E(IMPR)=79.349 E(VDW )=3190.420 E(ELEC)=-44924.925 | | E(HARM)=15.775 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=19.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-39394.958 grad(E)=0.587 E(BOND)=1101.565 E(ANGL)=341.050 | | E(DIHE)=784.394 E(IMPR)=79.488 E(VDW )=3189.630 E(ELEC)=-44930.896 | | E(HARM)=17.822 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=19.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-39394.979 grad(E)=0.634 E(BOND)=1101.796 E(ANGL)=341.164 | | E(DIHE)=784.425 E(IMPR)=79.503 E(VDW )=3189.564 E(ELEC)=-44931.439 | | E(HARM)=18.018 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=19.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-39398.945 grad(E)=0.430 E(BOND)=1101.336 E(ANGL)=340.703 | | E(DIHE)=784.891 E(IMPR)=79.411 E(VDW )=3189.277 E(ELEC)=-44936.765 | | E(HARM)=20.276 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=19.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-39399.342 grad(E)=0.550 E(BOND)=1101.867 E(ANGL)=340.861 | | E(DIHE)=785.097 E(IMPR)=79.396 E(VDW )=3189.202 E(ELEC)=-44939.077 | | E(HARM)=21.325 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=19.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0008 ----------------------- | Etotal =-39401.589 grad(E)=0.694 E(BOND)=1101.320 E(ANGL)=341.647 | | E(DIHE)=785.524 E(IMPR)=79.198 E(VDW )=3189.406 E(ELEC)=-44944.643 | | E(HARM)=23.873 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=19.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-39401.841 grad(E)=0.510 E(BOND)=1100.923 E(ANGL)=341.292 | | E(DIHE)=785.419 E(IMPR)=79.235 E(VDW )=3189.337 E(ELEC)=-44943.298 | | E(HARM)=23.233 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=19.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-39404.001 grad(E)=0.444 E(BOND)=1100.069 E(ANGL)=341.058 | | E(DIHE)=785.666 E(IMPR)=79.072 E(VDW )=3189.534 E(ELEC)=-44946.642 | | E(HARM)=24.822 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=19.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-39404.001 grad(E)=0.447 E(BOND)=1100.072 E(ANGL)=341.060 | | E(DIHE)=785.668 E(IMPR)=79.071 E(VDW )=3189.536 E(ELEC)=-44946.667 | | E(HARM)=24.834 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=19.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-39405.769 grad(E)=0.438 E(BOND)=1100.265 E(ANGL)=340.004 | | E(DIHE)=785.945 E(IMPR)=79.093 E(VDW )=3189.696 E(ELEC)=-44949.061 | | E(HARM)=25.980 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=19.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-39405.777 grad(E)=0.468 E(BOND)=1100.357 E(ANGL)=339.951 | | E(DIHE)=785.965 E(IMPR)=79.096 E(VDW )=3189.711 E(ELEC)=-44949.236 | | E(HARM)=26.067 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=19.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-39407.736 grad(E)=0.374 E(BOND)=1100.015 E(ANGL)=339.087 | | E(DIHE)=786.180 E(IMPR)=79.238 E(VDW )=3189.651 E(ELEC)=-44951.135 | | E(HARM)=27.238 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=19.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-39407.760 grad(E)=0.413 E(BOND)=1100.078 E(ANGL)=339.033 | | E(DIHE)=786.207 E(IMPR)=79.259 E(VDW )=3189.651 E(ELEC)=-44951.366 | | E(HARM)=27.386 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-39409.281 grad(E)=0.422 E(BOND)=1099.478 E(ANGL)=338.895 | | E(DIHE)=786.460 E(IMPR)=79.741 E(VDW )=3189.473 E(ELEC)=-44953.529 | | E(HARM)=28.277 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=19.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-39409.281 grad(E)=0.413 E(BOND)=1099.468 E(ANGL)=338.892 | | E(DIHE)=786.454 E(IMPR)=79.730 E(VDW )=3189.476 E(ELEC)=-44953.482 | | E(HARM)=28.257 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=19.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-39410.990 grad(E)=0.341 E(BOND)=1100.145 E(ANGL)=339.342 | | E(DIHE)=786.851 E(IMPR)=80.534 E(VDW )=3189.116 E(ELEC)=-44957.677 | | E(HARM)=29.062 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=19.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-39411.019 grad(E)=0.386 E(BOND)=1100.381 E(ANGL)=339.463 | | E(DIHE)=786.910 E(IMPR)=80.657 E(VDW )=3189.069 E(ELEC)=-44958.298 | | E(HARM)=29.188 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=19.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-39412.252 grad(E)=0.492 E(BOND)=1101.727 E(ANGL)=340.977 | | E(DIHE)=787.283 E(IMPR)=81.851 E(VDW )=3188.402 E(ELEC)=-44964.344 | | E(HARM)=29.972 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=19.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9334 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92248 -4.59434 -8.76888 velocity [A/ps] : -0.00453 0.00701 0.00860 ang. mom. [amu A/ps] :-208845.93211 8633.46456-215881.21656 kin. ener. [Kcal/mol] : 0.08010 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92248 -4.59434 -8.76888 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-36646.033 E(kin)=2796.191 temperature=100.500 | | Etotal =-39442.224 grad(E)=0.522 E(BOND)=1101.727 E(ANGL)=340.977 | | E(DIHE)=787.283 E(IMPR)=81.851 E(VDW )=3188.402 E(ELEC)=-44964.344 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=19.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1291371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1291336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-33374.658 E(kin)=2253.857 temperature=81.008 | | Etotal =-35628.515 grad(E)=16.927 E(BOND)=2077.508 E(ANGL)=1032.216 | | E(DIHE)=803.522 E(IMPR)=121.807 E(VDW )=3195.367 E(ELEC)=-43565.000 | | E(HARM)=672.841 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=26.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34742.073 E(kin)=2247.881 temperature=80.793 | | Etotal =-36989.954 grad(E)=13.043 E(BOND)=1652.407 E(ANGL)=789.556 | | E(DIHE)=794.267 E(IMPR)=104.923 E(VDW )=3264.734 E(ELEC)=-44201.488 | | E(HARM)=572.501 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=27.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1056.676 E(kin)=297.569 temperature=10.695 | | Etotal =928.623 grad(E)=2.598 E(BOND)=183.793 E(ANGL)=162.190 | | E(DIHE)=4.534 E(IMPR)=11.281 E(VDW )=57.273 E(ELEC)=477.963 | | E(HARM)=236.789 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1291167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1291144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-33850.256 E(kin)=2838.780 temperature=102.031 | | Etotal =-36689.036 grad(E)=15.487 E(BOND)=1668.989 E(ANGL)=970.018 | | E(DIHE)=821.135 E(IMPR)=119.224 E(VDW )=3355.857 E(ELEC)=-44293.928 | | E(HARM)=638.994 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=25.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33495.064 E(kin)=2883.721 temperature=103.646 | | Etotal =-36378.784 grad(E)=14.843 E(BOND)=1771.027 E(ANGL)=920.668 | | E(DIHE)=817.544 E(IMPR)=124.285 E(VDW )=3253.093 E(ELEC)=-43975.208 | | E(HARM)=680.232 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=23.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.792 E(kin)=261.242 temperature=9.390 | | Etotal =356.776 grad(E)=1.980 E(BOND)=170.587 E(ANGL)=127.776 | | E(DIHE)=5.161 E(IMPR)=2.977 E(VDW )=58.678 E(ELEC)=232.288 | | E(HARM)=42.772 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=1.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-34118.568 E(kin)=2565.801 temperature=92.220 | | Etotal =-36684.369 grad(E)=13.943 E(BOND)=1711.717 E(ANGL)=855.112 | | E(DIHE)=805.905 E(IMPR)=114.604 E(VDW )=3258.913 E(ELEC)=-44088.348 | | E(HARM)=626.366 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=25.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=986.516 E(kin)=423.639 temperature=15.226 | | Etotal =766.940 grad(E)=2.479 E(BOND)=186.969 E(ANGL)=160.043 | | E(DIHE)=12.611 E(IMPR)=12.719 E(VDW )=58.271 E(ELEC)=392.433 | | E(HARM)=178.468 E(CDIH)=1.124 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1291630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1292105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-33718.837 E(kin)=2815.032 temperature=101.178 | | Etotal =-36533.868 grad(E)=14.140 E(BOND)=1787.912 E(ANGL)=840.641 | | E(DIHE)=824.042 E(IMPR)=111.866 E(VDW )=3280.912 E(ELEC)=-44067.944 | | E(HARM)=658.347 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=23.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33792.381 E(kin)=2760.163 temperature=99.206 | | Etotal =-36552.544 grad(E)=14.450 E(BOND)=1762.632 E(ANGL)=890.675 | | E(DIHE)=824.024 E(IMPR)=112.866 E(VDW )=3329.476 E(ELEC)=-44148.338 | | E(HARM)=643.086 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=26.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.837 E(kin)=177.509 temperature=6.380 | | Etotal =175.314 grad(E)=1.408 E(BOND)=144.343 E(ANGL)=80.373 | | E(DIHE)=1.299 E(IMPR)=1.864 E(VDW )=21.778 E(ELEC)=70.530 | | E(HARM)=13.783 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=1.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-34009.839 E(kin)=2630.588 temperature=94.548 | | Etotal =-36640.427 grad(E)=14.112 E(BOND)=1728.689 E(ANGL)=866.966 | | E(DIHE)=811.945 E(IMPR)=114.025 E(VDW )=3282.434 E(ELEC)=-44108.345 | | E(HARM)=631.940 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=25.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=820.537 E(kin)=372.216 temperature=13.378 | | Etotal =637.368 grad(E)=2.194 E(BOND)=175.573 E(ANGL)=139.679 | | E(DIHE)=13.400 E(IMPR)=10.473 E(VDW )=59.399 E(ELEC)=324.233 | | E(HARM)=146.148 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=3.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1291858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1291183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33884.318 E(kin)=2767.565 temperature=99.472 | | Etotal =-36651.883 grad(E)=14.331 E(BOND)=1681.744 E(ANGL)=858.251 | | E(DIHE)=813.935 E(IMPR)=107.934 E(VDW )=3269.713 E(ELEC)=-44047.616 | | E(HARM)=632.833 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=26.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33778.918 E(kin)=2812.243 temperature=101.077 | | Etotal =-36591.161 grad(E)=14.463 E(BOND)=1718.037 E(ANGL)=872.094 | | E(DIHE)=819.321 E(IMPR)=111.306 E(VDW )=3274.842 E(ELEC)=-44072.461 | | E(HARM)=653.906 E(CDIH)=5.893 E(NCS )=0.000 E(NOE )=25.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.178 E(kin)=120.602 temperature=4.335 | | Etotal =124.968 grad(E)=0.754 E(BOND)=109.648 E(ANGL)=46.087 | | E(DIHE)=3.778 E(IMPR)=1.487 E(VDW )=8.874 E(ELEC)=76.273 | | E(HARM)=11.350 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=1.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33952.109 E(kin)=2676.002 temperature=96.181 | | Etotal =-36628.111 grad(E)=14.200 E(BOND)=1726.026 E(ANGL)=868.248 | | E(DIHE)=813.789 E(IMPR)=113.345 E(VDW )=3280.536 E(ELEC)=-44099.374 | | E(HARM)=637.431 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=25.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=717.994 E(kin)=337.242 temperature=12.121 | | Etotal =555.912 grad(E)=1.943 E(BOND)=161.699 E(ANGL)=123.161 | | E(DIHE)=12.183 E(IMPR)=9.176 E(VDW )=51.737 E(ELEC)=283.798 | | E(HARM)=127.052 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=2.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92117 -4.59329 -8.76922 velocity [A/ps] : -0.01925 -0.00301 0.00338 ang. mom. [amu A/ps] : -34897.26940 -14621.58211 91845.01043 kin. ener. [Kcal/mol] : 0.21798 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92117 -4.59329 -8.76922 velocity [A/ps] : -0.00725 -0.00248 0.00326 ang. mom. [amu A/ps] : 136727.69711 315807.08395-104313.92700 kin. ener. [Kcal/mol] : 0.03870 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92117 -4.59329 -8.76922 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-31703.295 E(kin)=5581.421 temperature=200.607 | | Etotal =-37284.716 grad(E)=13.965 E(BOND)=1681.744 E(ANGL)=858.251 | | E(DIHE)=813.935 E(IMPR)=107.934 E(VDW )=3269.713 E(ELEC)=-44047.616 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=26.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1290618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-27579.335 E(kin)=5177.212 temperature=186.079 | | Etotal =-32756.547 grad(E)=22.760 E(BOND)=2917.374 E(ANGL)=1558.105 | | E(DIHE)=839.242 E(IMPR)=134.284 E(VDW )=3176.941 E(ELEC)=-42711.488 | | E(HARM)=1280.362 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=38.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29279.908 E(kin)=4885.341 temperature=175.589 | | Etotal =-34165.250 grad(E)=20.195 E(BOND)=2422.336 E(ANGL)=1370.190 | | E(DIHE)=827.132 E(IMPR)=122.329 E(VDW )=3254.739 E(ELEC)=-43299.847 | | E(HARM)=1099.942 E(CDIH)=8.242 E(NCS )=0.000 E(NOE )=29.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1357.875 E(kin)=349.618 temperature=12.566 | | Etotal =1173.428 grad(E)=1.809 E(BOND)=219.052 E(ANGL)=178.798 | | E(DIHE)=7.179 E(IMPR)=9.693 E(VDW )=109.883 E(ELEC)=550.731 | | E(HARM)=436.455 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=4.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1290298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-28029.521 E(kin)=5632.408 temperature=202.440 | | Etotal =-33661.929 grad(E)=22.163 E(BOND)=2607.456 E(ANGL)=1571.416 | | E(DIHE)=841.255 E(IMPR)=133.654 E(VDW )=3465.057 E(ELEC)=-43511.139 | | E(HARM)=1187.912 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=30.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27681.130 E(kin)=5653.100 temperature=203.183 | | Etotal =-33334.230 grad(E)=21.844 E(BOND)=2641.651 E(ANGL)=1534.640 | | E(DIHE)=842.560 E(IMPR)=138.065 E(VDW )=3348.008 E(ELEC)=-43110.061 | | E(HARM)=1227.886 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=33.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.843 E(kin)=211.493 temperature=7.601 | | Etotal =319.523 grad(E)=1.053 E(BOND)=178.507 E(ANGL)=101.245 | | E(DIHE)=3.788 E(IMPR)=3.903 E(VDW )=66.532 E(ELEC)=262.484 | | E(HARM)=33.532 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=2.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28480.519 E(kin)=5269.221 temperature=189.386 | | Etotal =-33749.740 grad(E)=21.020 E(BOND)=2531.994 E(ANGL)=1452.415 | | E(DIHE)=834.846 E(IMPR)=130.197 E(VDW )=3301.374 E(ELEC)=-43204.954 | | E(HARM)=1163.914 E(CDIH)=8.973 E(NCS )=0.000 E(NOE )=31.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1258.491 E(kin)=480.463 temperature=17.269 | | Etotal =955.072 grad(E)=1.694 E(BOND)=227.923 E(ANGL)=166.945 | | E(DIHE)=9.615 E(IMPR)=10.794 E(VDW )=102.104 E(ELEC)=441.708 | | E(HARM)=316.071 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1291241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-27829.880 E(kin)=5465.465 temperature=196.439 | | Etotal =-33295.346 grad(E)=22.020 E(BOND)=2635.927 E(ANGL)=1561.518 | | E(DIHE)=839.365 E(IMPR)=139.341 E(VDW )=3320.876 E(ELEC)=-43081.055 | | E(HARM)=1248.996 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=29.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27966.494 E(kin)=5526.230 temperature=198.623 | | Etotal =-33492.724 grad(E)=21.545 E(BOND)=2605.524 E(ANGL)=1513.221 | | E(DIHE)=841.459 E(IMPR)=130.019 E(VDW )=3367.942 E(ELEC)=-43241.044 | | E(HARM)=1248.352 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=32.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.643 E(kin)=151.901 temperature=5.460 | | Etotal =172.085 grad(E)=0.873 E(BOND)=164.939 E(ANGL)=72.373 | | E(DIHE)=3.315 E(IMPR)=4.355 E(VDW )=40.448 E(ELEC)=126.161 | | E(HARM)=42.991 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=2.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28309.177 E(kin)=5354.890 temperature=192.465 | | Etotal =-33664.068 grad(E)=21.195 E(BOND)=2556.504 E(ANGL)=1472.684 | | E(DIHE)=837.051 E(IMPR)=130.138 E(VDW )=3323.563 E(ELEC)=-43216.984 | | E(HARM)=1192.060 E(CDIH)=9.243 E(NCS )=0.000 E(NOE )=31.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1056.665 E(kin)=419.841 temperature=15.090 | | Etotal =795.399 grad(E)=1.493 E(BOND)=211.902 E(ANGL)=145.424 | | E(DIHE)=8.661 E(IMPR)=9.165 E(VDW )=92.088 E(ELEC)=368.328 | | E(HARM)=262.300 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=3.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1290424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28101.250 E(kin)=5892.760 temperature=211.797 | | Etotal =-33994.010 grad(E)=20.185 E(BOND)=2316.705 E(ANGL)=1392.980 | | E(DIHE)=827.711 E(IMPR)=121.614 E(VDW )=3370.051 E(ELEC)=-43228.966 | | E(HARM)=1160.819 E(CDIH)=12.071 E(NCS )=0.000 E(NOE )=33.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27916.651 E(kin)=5620.085 temperature=201.997 | | Etotal =-33536.736 grad(E)=21.540 E(BOND)=2583.791 E(ANGL)=1516.512 | | E(DIHE)=833.044 E(IMPR)=135.584 E(VDW )=3363.307 E(ELEC)=-43250.107 | | E(HARM)=1236.897 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=34.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.732 E(kin)=118.961 temperature=4.276 | | Etotal =158.578 grad(E)=0.619 E(BOND)=165.269 E(ANGL)=56.272 | | E(DIHE)=4.893 E(IMPR)=5.811 E(VDW )=26.209 E(ELEC)=153.898 | | E(HARM)=22.242 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28211.046 E(kin)=5421.189 temperature=194.848 | | Etotal =-33632.235 grad(E)=21.281 E(BOND)=2563.326 E(ANGL)=1483.641 | | E(DIHE)=836.049 E(IMPR)=131.499 E(VDW )=3333.499 E(ELEC)=-43225.265 | | E(HARM)=1203.269 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=32.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=931.646 E(kin)=385.907 temperature=13.870 | | Etotal =695.573 grad(E)=1.338 E(BOND)=201.606 E(ANGL)=130.433 | | E(DIHE)=8.078 E(IMPR)=8.775 E(VDW )=82.632 E(ELEC)=328.445 | | E(HARM)=228.258 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92340 -4.59233 -8.77016 velocity [A/ps] : -0.02322 -0.01594 0.00462 ang. mom. [amu A/ps] : -92030.84778 -38021.52382 -74114.40262 kin. ener. [Kcal/mol] : 0.45412 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92340 -4.59233 -8.77016 velocity [A/ps] : -0.02502 -0.00449 0.01543 ang. mom. [amu A/ps] :-258604.71654 9871.32751-481523.09141 kin. ener. [Kcal/mol] : 0.49308 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92340 -4.59233 -8.77016 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-26802.396 E(kin)=8352.432 temperature=300.202 | | Etotal =-35154.828 grad(E)=19.696 E(BOND)=2316.705 E(ANGL)=1392.980 | | E(DIHE)=827.711 E(IMPR)=121.614 E(VDW )=3370.051 E(ELEC)=-43228.966 | | E(HARM)=0.000 E(CDIH)=12.071 E(NCS )=0.000 E(NOE )=33.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1290470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-21603.685 E(kin)=7854.278 temperature=282.298 | | Etotal =-29457.963 grad(E)=27.869 E(BOND)=3791.762 E(ANGL)=2183.344 | | E(DIHE)=851.034 E(IMPR)=167.403 E(VDW )=3200.200 E(ELEC)=-41679.530 | | E(HARM)=1976.690 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=35.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23775.603 E(kin)=7487.785 temperature=269.125 | | Etotal =-31263.388 grad(E)=25.270 E(BOND)=3171.145 E(ANGL)=1958.564 | | E(DIHE)=839.134 E(IMPR)=143.839 E(VDW )=3341.232 E(ELEC)=-42428.922 | | E(HARM)=1662.512 E(CDIH)=11.445 E(NCS )=0.000 E(NOE )=37.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1729.834 E(kin)=430.718 temperature=15.481 | | Etotal =1513.699 grad(E)=1.764 E(BOND)=273.580 E(ANGL)=206.512 | | E(DIHE)=6.762 E(IMPR)=10.689 E(VDW )=160.136 E(ELEC)=653.133 | | E(HARM)=678.262 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=3.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1290038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-22069.452 E(kin)=8413.392 temperature=302.394 | | Etotal =-30482.844 grad(E)=27.528 E(BOND)=3434.606 E(ANGL)=2232.085 | | E(DIHE)=859.860 E(IMPR)=164.936 E(VDW )=3531.270 E(ELEC)=-42568.945 | | E(HARM)=1812.791 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=38.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21673.911 E(kin)=8441.152 temperature=303.391 | | Etotal =-30115.063 grad(E)=27.057 E(BOND)=3478.533 E(ANGL)=2157.153 | | E(DIHE)=856.173 E(IMPR)=164.137 E(VDW )=3357.942 E(ELEC)=-42013.303 | | E(HARM)=1831.536 E(CDIH)=12.598 E(NCS )=0.000 E(NOE )=40.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.212 E(kin)=227.930 temperature=8.192 | | Etotal =342.336 grad(E)=1.035 E(BOND)=219.073 E(ANGL)=127.202 | | E(DIHE)=2.956 E(IMPR)=4.345 E(VDW )=100.150 E(ELEC)=334.282 | | E(HARM)=34.257 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=3.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22724.757 E(kin)=7964.469 temperature=286.258 | | Etotal =-30689.225 grad(E)=26.164 E(BOND)=3324.839 E(ANGL)=2057.859 | | E(DIHE)=847.654 E(IMPR)=153.988 E(VDW )=3349.587 E(ELEC)=-42221.113 | | E(HARM)=1747.024 E(CDIH)=12.022 E(NCS )=0.000 E(NOE )=38.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1619.686 E(kin)=588.186 temperature=21.141 | | Etotal =1238.508 grad(E)=1.700 E(BOND)=291.618 E(ANGL)=198.175 | | E(DIHE)=9.991 E(IMPR)=13.022 E(VDW )=133.816 E(ELEC)=558.882 | | E(HARM)=487.595 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=3.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1290077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21902.778 E(kin)=8239.371 temperature=296.139 | | Etotal =-30142.149 grad(E)=27.178 E(BOND)=3407.948 E(ANGL)=2169.113 | | E(DIHE)=856.010 E(IMPR)=145.838 E(VDW )=3346.008 E(ELEC)=-41974.629 | | E(HARM)=1858.320 E(CDIH)=11.109 E(NCS )=0.000 E(NOE )=38.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22047.616 E(kin)=8312.997 temperature=298.785 | | Etotal =-30360.612 grad(E)=26.735 E(BOND)=3419.187 E(ANGL)=2118.692 | | E(DIHE)=858.853 E(IMPR)=145.433 E(VDW )=3415.528 E(ELEC)=-42225.585 | | E(HARM)=1856.241 E(CDIH)=13.833 E(NCS )=0.000 E(NOE )=37.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.896 E(kin)=191.107 temperature=6.869 | | Etotal =213.098 grad(E)=1.003 E(BOND)=202.558 E(ANGL)=107.792 | | E(DIHE)=1.389 E(IMPR)=6.847 E(VDW )=40.772 E(ELEC)=170.394 | | E(HARM)=27.391 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22499.043 E(kin)=8080.645 temperature=290.434 | | Etotal =-30579.688 grad(E)=26.354 E(BOND)=3356.288 E(ANGL)=2078.136 | | E(DIHE)=851.387 E(IMPR)=151.137 E(VDW )=3371.567 E(ELEC)=-42222.603 | | E(HARM)=1783.430 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=38.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1361.288 E(kin)=519.432 temperature=18.669 | | Etotal =1030.405 grad(E)=1.528 E(BOND)=268.977 E(ANGL)=175.720 | | E(DIHE)=9.750 E(IMPR)=12.039 E(VDW )=116.009 E(ELEC)=466.814 | | E(HARM)=401.746 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=3.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1289320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1290310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22178.959 E(kin)=8791.907 temperature=315.998 | | Etotal =-30970.866 grad(E)=25.042 E(BOND)=3086.506 E(ANGL)=1929.114 | | E(DIHE)=853.210 E(IMPR)=150.833 E(VDW )=3436.309 E(ELEC)=-42244.750 | | E(HARM)=1767.847 E(CDIH)=14.478 E(NCS )=0.000 E(NOE )=35.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22000.892 E(kin)=8405.440 temperature=302.108 | | Etotal =-30406.332 grad(E)=26.745 E(BOND)=3401.447 E(ANGL)=2123.411 | | E(DIHE)=854.054 E(IMPR)=154.117 E(VDW )=3410.172 E(ELEC)=-42249.738 | | E(HARM)=1848.474 E(CDIH)=14.851 E(NCS )=0.000 E(NOE )=36.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.718 E(kin)=155.289 temperature=5.581 | | Etotal =188.450 grad(E)=0.867 E(BOND)=191.202 E(ANGL)=97.644 | | E(DIHE)=1.865 E(IMPR)=3.723 E(VDW )=29.366 E(ELEC)=183.503 | | E(HARM)=21.303 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=2.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22374.505 E(kin)=8161.843 temperature=293.352 | | Etotal =-30536.349 grad(E)=26.452 E(BOND)=3367.578 E(ANGL)=2089.455 | | E(DIHE)=852.054 E(IMPR)=151.882 E(VDW )=3381.219 E(ELEC)=-42229.387 | | E(HARM)=1799.691 E(CDIH)=13.182 E(NCS )=0.000 E(NOE )=37.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1199.213 E(kin)=477.667 temperature=17.168 | | Etotal =900.452 grad(E)=1.402 E(BOND)=252.554 E(ANGL)=161.016 | | E(DIHE)=8.573 E(IMPR)=10.669 E(VDW )=102.901 E(ELEC)=414.720 | | E(HARM)=349.223 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92551 -4.59302 -8.77098 velocity [A/ps] : 0.03280 -0.00872 -0.01019 ang. mom. [amu A/ps] :-220979.69960-122876.61685-148039.07177 kin. ener. [Kcal/mol] : 0.70021 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92551 -4.59302 -8.77098 velocity [A/ps] : 0.00492 -0.01065 -0.02934 ang. mom. [amu A/ps] : 158719.65010 293603.71346 57226.74822 kin. ener. [Kcal/mol] : 0.55680 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92551 -4.59302 -8.77098 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21633.262 E(kin)=11105.451 temperature=399.151 | | Etotal =-32738.713 grad(E)=24.523 E(BOND)=3086.506 E(ANGL)=1929.114 | | E(DIHE)=853.210 E(IMPR)=150.833 E(VDW )=3436.309 E(ELEC)=-42244.750 | | E(HARM)=0.000 E(CDIH)=14.478 E(NCS )=0.000 E(NOE )=35.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1289996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15616.526 E(kin)=10752.787 temperature=386.476 | | Etotal =-26369.314 grad(E)=31.782 E(BOND)=4582.454 E(ANGL)=2716.056 | | E(DIHE)=881.868 E(IMPR)=180.711 E(VDW )=3134.753 E(ELEC)=-40576.595 | | E(HARM)=2644.388 E(CDIH)=21.938 E(NCS )=0.000 E(NOE )=45.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18163.527 E(kin)=10136.674 temperature=364.332 | | Etotal =-28300.201 grad(E)=29.471 E(BOND)=3994.441 E(ANGL)=2505.487 | | E(DIHE)=864.550 E(IMPR)=165.378 E(VDW )=3390.450 E(ELEC)=-41416.878 | | E(HARM)=2137.713 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=45.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2017.425 E(kin)=484.134 temperature=17.401 | | Etotal =1778.598 grad(E)=1.610 E(BOND)=284.287 E(ANGL)=227.540 | | E(DIHE)=7.986 E(IMPR)=11.218 E(VDW )=210.078 E(ELEC)=683.100 | | E(HARM)=889.833 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=6.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1289137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1288951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1288949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16058.039 E(kin)=11201.367 temperature=402.599 | | Etotal =-27259.406 grad(E)=31.560 E(BOND)=4411.199 E(ANGL)=2822.691 | | E(DIHE)=883.049 E(IMPR)=186.111 E(VDW )=3589.195 E(ELEC)=-41497.855 | | E(HARM)=2277.408 E(CDIH)=20.813 E(NCS )=0.000 E(NOE )=47.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15652.062 E(kin)=11215.597 temperature=403.110 | | Etotal =-26867.660 grad(E)=31.249 E(BOND)=4373.042 E(ANGL)=2752.378 | | E(DIHE)=881.611 E(IMPR)=184.778 E(VDW )=3337.858 E(ELEC)=-40875.646 | | E(HARM)=2419.702 E(CDIH)=17.239 E(NCS )=0.000 E(NOE )=41.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.746 E(kin)=191.343 temperature=6.877 | | Etotal =324.060 grad(E)=0.670 E(BOND)=208.232 E(ANGL)=94.181 | | E(DIHE)=2.655 E(IMPR)=5.683 E(VDW )=125.034 E(ELEC)=298.336 | | E(HARM)=109.228 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=3.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16907.795 E(kin)=10676.136 temperature=383.721 | | Etotal =-27583.930 grad(E)=30.360 E(BOND)=4183.741 E(ANGL)=2628.932 | | E(DIHE)=873.081 E(IMPR)=175.078 E(VDW )=3364.154 E(ELEC)=-41146.262 | | E(HARM)=2278.707 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=43.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1906.435 E(kin)=653.083 temperature=23.473 | | Etotal =1465.352 grad(E)=1.520 E(BOND)=312.929 E(ANGL)=213.450 | | E(DIHE)=10.401 E(IMPR)=13.159 E(VDW )=174.856 E(ELEC)=592.493 | | E(HARM)=649.419 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=5.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1289335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15904.560 E(kin)=11010.876 temperature=395.752 | | Etotal =-26915.436 grad(E)=31.435 E(BOND)=4359.360 E(ANGL)=2727.149 | | E(DIHE)=882.984 E(IMPR)=174.613 E(VDW )=3453.009 E(ELEC)=-41073.701 | | E(HARM)=2506.841 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=38.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16086.110 E(kin)=11096.327 temperature=398.823 | | Etotal =-27182.437 grad(E)=30.946 E(BOND)=4313.892 E(ANGL)=2690.874 | | E(DIHE)=884.167 E(IMPR)=176.082 E(VDW )=3481.094 E(ELEC)=-41215.167 | | E(HARM)=2425.858 E(CDIH)=15.964 E(NCS )=0.000 E(NOE )=44.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.230 E(kin)=159.168 temperature=5.721 | | Etotal =196.696 grad(E)=0.660 E(BOND)=183.701 E(ANGL)=89.355 | | E(DIHE)=2.080 E(IMPR)=5.047 E(VDW )=70.299 E(ELEC)=148.905 | | E(HARM)=76.326 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16633.900 E(kin)=10816.200 temperature=388.755 | | Etotal =-27450.099 grad(E)=30.555 E(BOND)=4227.125 E(ANGL)=2649.580 | | E(DIHE)=876.776 E(IMPR)=175.412 E(VDW )=3403.134 E(ELEC)=-41169.230 | | E(HARM)=2327.758 E(CDIH)=15.332 E(NCS )=0.000 E(NOE )=44.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1604.971 E(kin)=576.217 temperature=20.710 | | Etotal =1216.644 grad(E)=1.327 E(BOND)=283.365 E(ANGL)=184.087 | | E(DIHE)=10.044 E(IMPR)=11.143 E(VDW )=158.333 E(ELEC)=492.421 | | E(HARM)=536.579 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=5.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1289876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16189.760 E(kin)=11604.363 temperature=417.083 | | Etotal =-27794.124 grad(E)=29.483 E(BOND)=3890.235 E(ANGL)=2545.947 | | E(DIHE)=870.244 E(IMPR)=154.194 E(VDW )=3474.886 E(ELEC)=-41117.016 | | E(HARM)=2321.926 E(CDIH)=16.486 E(NCS )=0.000 E(NOE )=48.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16019.077 E(kin)=11189.564 temperature=402.174 | | Etotal =-27208.641 grad(E)=30.934 E(BOND)=4291.877 E(ANGL)=2703.389 | | E(DIHE)=877.087 E(IMPR)=171.659 E(VDW )=3436.995 E(ELEC)=-41145.398 | | E(HARM)=2397.501 E(CDIH)=17.721 E(NCS )=0.000 E(NOE )=40.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.043 E(kin)=140.824 temperature=5.061 | | Etotal =168.577 grad(E)=0.617 E(BOND)=197.915 E(ANGL)=87.475 | | E(DIHE)=4.552 E(IMPR)=9.555 E(VDW )=25.352 E(ELEC)=154.976 | | E(HARM)=45.894 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=2.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16480.194 E(kin)=10909.541 temperature=392.110 | | Etotal =-27389.735 grad(E)=30.650 E(BOND)=4243.313 E(ANGL)=2663.032 | | E(DIHE)=876.854 E(IMPR)=174.474 E(VDW )=3411.599 E(ELEC)=-41163.272 | | E(HARM)=2345.193 E(CDIH)=15.929 E(NCS )=0.000 E(NOE )=43.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1415.683 E(kin)=529.259 temperature=19.023 | | Etotal =1062.169 grad(E)=1.202 E(BOND)=266.084 E(ANGL)=166.949 | | E(DIHE)=8.992 E(IMPR)=10.890 E(VDW )=138.483 E(ELEC)=433.554 | | E(HARM)=466.237 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=5.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92509 -4.59233 -8.77009 velocity [A/ps] : -0.01276 0.03081 0.01276 ang. mom. [amu A/ps] : 172552.19449-226308.91501 164943.35480 kin. ener. [Kcal/mol] : 0.71098 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 3593 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92509 -4.59233 -8.77009 velocity [A/ps] : 0.00463 -0.02992 -0.03740 ang. mom. [amu A/ps] :-281262.77726 100603.95599-217947.31104 kin. ener. [Kcal/mol] : 1.29127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92509 -4.59233 -8.77009 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16458.219 E(kin)=13657.830 temperature=490.889 | | Etotal =-30116.049 grad(E)=28.958 E(BOND)=3890.235 E(ANGL)=2545.947 | | E(DIHE)=870.244 E(IMPR)=154.194 E(VDW )=3474.886 E(ELEC)=-41117.016 | | E(HARM)=0.000 E(CDIH)=16.486 E(NCS )=0.000 E(NOE )=48.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1289568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9389.041 E(kin)=13590.907 temperature=488.483 | | Etotal =-22979.947 grad(E)=35.185 E(BOND)=5334.094 E(ANGL)=3468.704 | | E(DIHE)=885.272 E(IMPR)=218.556 E(VDW )=3182.800 E(ELEC)=-39554.648 | | E(HARM)=3421.879 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=47.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12477.493 E(kin)=12748.968 temperature=458.222 | | Etotal =-25226.461 grad(E)=33.087 E(BOND)=4765.819 E(ANGL)=3116.821 | | E(DIHE)=870.951 E(IMPR)=189.584 E(VDW )=3439.347 E(ELEC)=-40328.545 | | E(HARM)=2653.563 E(CDIH)=20.723 E(NCS )=0.000 E(NOE )=45.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2348.986 E(kin)=510.515 temperature=18.349 | | Etotal =2109.282 grad(E)=1.623 E(BOND)=331.973 E(ANGL)=269.302 | | E(DIHE)=5.065 E(IMPR)=17.048 E(VDW )=201.097 E(ELEC)=630.563 | | E(HARM)=1163.728 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=3.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1288521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1287678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1287403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9929.396 E(kin)=13958.032 temperature=501.679 | | Etotal =-23887.428 grad(E)=35.089 E(BOND)=5197.452 E(ANGL)=3537.285 | | E(DIHE)=890.440 E(IMPR)=223.673 E(VDW )=3408.308 E(ELEC)=-40189.566 | | E(HARM)=2965.710 E(CDIH)=26.922 E(NCS )=0.000 E(NOE )=52.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9527.868 E(kin)=14012.825 temperature=503.648 | | Etotal =-23540.693 grad(E)=34.941 E(BOND)=5199.188 E(ANGL)=3412.121 | | E(DIHE)=884.050 E(IMPR)=212.193 E(VDW )=3236.453 E(ELEC)=-39552.138 | | E(HARM)=2986.116 E(CDIH)=23.826 E(NCS )=0.000 E(NOE )=57.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.270 E(kin)=187.137 temperature=6.726 | | Etotal =327.732 grad(E)=0.636 E(BOND)=223.267 E(ANGL)=109.098 | | E(DIHE)=5.340 E(IMPR)=5.367 E(VDW )=86.724 E(ELEC)=292.207 | | E(HARM)=142.609 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=3.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11002.680 E(kin)=13380.897 temperature=480.935 | | Etotal =-24383.577 grad(E)=34.014 E(BOND)=4982.504 E(ANGL)=3264.471 | | E(DIHE)=877.501 E(IMPR)=200.888 E(VDW )=3337.900 E(ELEC)=-39940.342 | | E(HARM)=2819.840 E(CDIH)=22.275 E(NCS )=0.000 E(NOE )=51.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2227.416 E(kin)=739.700 temperature=26.586 | | Etotal =1728.784 grad(E)=1.542 E(BOND)=356.341 E(ANGL)=253.009 | | E(DIHE)=8.366 E(IMPR)=16.956 E(VDW )=185.127 E(ELEC)=626.258 | | E(HARM)=845.546 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=7.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1287254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1287468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1287864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1288574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9779.552 E(kin)=13704.410 temperature=492.563 | | Etotal =-23483.962 grad(E)=34.963 E(BOND)=5095.193 E(ANGL)=3464.742 | | E(DIHE)=873.085 E(IMPR)=203.206 E(VDW )=3380.686 E(ELEC)=-39579.909 | | E(HARM)=3009.275 E(CDIH)=14.657 E(NCS )=0.000 E(NOE )=55.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9973.617 E(kin)=13877.444 temperature=498.782 | | Etotal =-23851.061 grad(E)=34.642 E(BOND)=5111.415 E(ANGL)=3347.992 | | E(DIHE)=879.185 E(IMPR)=203.870 E(VDW )=3366.150 E(ELEC)=-39815.314 | | E(HARM)=2980.868 E(CDIH)=20.910 E(NCS )=0.000 E(NOE )=53.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.135 E(kin)=167.609 temperature=6.024 | | Etotal =206.319 grad(E)=0.570 E(BOND)=198.389 E(ANGL)=101.844 | | E(DIHE)=5.102 E(IMPR)=11.376 E(VDW )=49.982 E(ELEC)=170.796 | | E(HARM)=39.388 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=5.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10659.659 E(kin)=13546.412 temperature=486.884 | | Etotal =-24206.072 grad(E)=34.223 E(BOND)=5025.474 E(ANGL)=3292.311 | | E(DIHE)=878.062 E(IMPR)=201.882 E(VDW )=3347.317 E(ELEC)=-39898.666 | | E(HARM)=2873.516 E(CDIH)=21.820 E(NCS )=0.000 E(NOE )=52.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1883.048 E(kin)=654.925 temperature=23.539 | | Etotal =1438.634 grad(E)=1.335 E(BOND)=318.536 E(ANGL)=218.365 | | E(DIHE)=7.481 E(IMPR)=15.388 E(VDW )=154.461 E(ELEC)=524.084 | | E(HARM)=694.918 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1289224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10027.353 E(kin)=14546.280 temperature=522.821 | | Etotal =-24573.633 grad(E)=33.373 E(BOND)=4830.785 E(ANGL)=3129.512 | | E(DIHE)=883.079 E(IMPR)=187.953 E(VDW )=3462.975 E(ELEC)=-39943.347 | | E(HARM)=2803.416 E(CDIH)=32.451 E(NCS )=0.000 E(NOE )=39.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9774.698 E(kin)=13971.957 temperature=502.179 | | Etotal =-23746.655 grad(E)=34.720 E(BOND)=5126.670 E(ANGL)=3384.015 | | E(DIHE)=877.168 E(IMPR)=197.569 E(VDW )=3477.120 E(ELEC)=-39874.102 | | E(HARM)=2989.114 E(CDIH)=20.471 E(NCS )=0.000 E(NOE )=55.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.279 E(kin)=176.442 temperature=6.342 | | Etotal =229.817 grad(E)=0.621 E(BOND)=239.502 E(ANGL)=116.323 | | E(DIHE)=2.650 E(IMPR)=7.905 E(VDW )=44.643 E(ELEC)=202.209 | | E(HARM)=70.836 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=7.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10438.419 E(kin)=13652.798 temperature=490.708 | | Etotal =-24091.217 grad(E)=34.347 E(BOND)=5050.773 E(ANGL)=3315.237 | | E(DIHE)=877.839 E(IMPR)=200.804 E(VDW )=3379.767 E(ELEC)=-39892.525 | | E(HARM)=2902.415 E(CDIH)=21.482 E(NCS )=0.000 E(NOE )=52.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1675.740 E(kin)=602.853 temperature=21.668 | | Etotal =1266.898 grad(E)=1.216 E(BOND)=303.907 E(ANGL)=201.797 | | E(DIHE)=6.624 E(IMPR)=14.025 E(VDW )=146.803 E(ELEC)=465.116 | | E(HARM)=604.933 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=6.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.00998 0.03435 0.01638 ang. mom. [amu A/ps] : 114598.46702-150048.89850 175807.53720 kin. ener. [Kcal/mol] : 0.86330 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9334 SELRPN: 0 atoms have been selected out of 9334 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.02543 -0.02345 0.01915 ang. mom. [amu A/ps] : 2730.85161 115152.32019-305932.56722 kin. ener. [Kcal/mol] : 0.87178 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 1289218 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11720.442 E(kin)=13890.449 temperature=499.249 | | Etotal =-25610.891 grad(E)=32.917 E(BOND)=4830.785 E(ANGL)=3129.512 | | E(DIHE)=2649.237 E(IMPR)=187.953 E(VDW )=3462.975 E(ELEC)=-39943.347 | | E(HARM)=0.000 E(CDIH)=32.451 E(NCS )=0.000 E(NOE )=39.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1289806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1289236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1288288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1286663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9324.409 E(kin)=13739.017 temperature=493.807 | | Etotal =-23063.427 grad(E)=34.388 E(BOND)=4857.042 E(ANGL)=3742.781 | | E(DIHE)=2464.743 E(IMPR)=256.364 E(VDW )=2852.925 E(ELEC)=-37317.606 | | E(HARM)=0.000 E(CDIH)=21.864 E(NCS )=0.000 E(NOE )=58.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10597.226 E(kin)=13611.673 temperature=489.230 | | Etotal =-24208.899 grad(E)=33.720 E(BOND)=4907.996 E(ANGL)=3502.054 | | E(DIHE)=2521.144 E(IMPR)=226.422 E(VDW )=3440.949 E(ELEC)=-38893.553 | | E(HARM)=0.000 E(CDIH)=24.116 E(NCS )=0.000 E(NOE )=61.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=774.456 E(kin)=151.569 temperature=5.448 | | Etotal =808.876 grad(E)=0.547 E(BOND)=167.649 E(ANGL)=149.557 | | E(DIHE)=41.841 E(IMPR)=24.984 E(VDW )=292.399 E(ELEC)=867.676 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=10.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1284467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1281323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1277479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1273595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1269662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8157.798 E(kin)=13757.472 temperature=494.470 | | Etotal =-21915.270 grad(E)=35.269 E(BOND)=4939.654 E(ANGL)=3908.973 | | E(DIHE)=2504.047 E(IMPR)=269.404 E(VDW )=1475.036 E(ELEC)=-35114.433 | | E(HARM)=0.000 E(CDIH)=17.659 E(NCS )=0.000 E(NOE )=84.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8709.465 E(kin)=13772.666 temperature=495.016 | | Etotal =-22482.131 grad(E)=34.764 E(BOND)=5031.611 E(ANGL)=3812.872 | | E(DIHE)=2480.266 E(IMPR)=270.615 E(VDW )=2090.994 E(ELEC)=-36259.785 | | E(HARM)=0.000 E(CDIH)=25.424 E(NCS )=0.000 E(NOE )=65.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=339.910 E(kin)=125.674 temperature=4.517 | | Etotal =355.215 grad(E)=0.308 E(BOND)=130.649 E(ANGL)=67.964 | | E(DIHE)=20.852 E(IMPR)=7.783 E(VDW )=398.139 E(ELEC)=669.662 | | E(HARM)=0.000 E(CDIH)=5.223 E(NCS )=0.000 E(NOE )=6.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9653.345 E(kin)=13692.170 temperature=492.123 | | Etotal =-23345.515 grad(E)=34.242 E(BOND)=4969.803 E(ANGL)=3657.463 | | E(DIHE)=2500.705 E(IMPR)=248.518 E(VDW )=2765.972 E(ELEC)=-37576.669 | | E(HARM)=0.000 E(CDIH)=24.770 E(NCS )=0.000 E(NOE )=63.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1117.395 E(kin)=160.821 temperature=5.780 | | Etotal =1065.674 grad(E)=0.685 E(BOND)=162.505 E(ANGL)=194.024 | | E(DIHE)=38.865 E(IMPR)=28.821 E(VDW )=760.000 E(ELEC)=1528.018 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=9.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1265632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1257809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1253011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1248600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7449.104 E(kin)=13928.443 temperature=500.615 | | Etotal =-21377.547 grad(E)=35.463 E(BOND)=4941.152 E(ANGL)=3991.225 | | E(DIHE)=2500.930 E(IMPR)=293.566 E(VDW )=1293.041 E(ELEC)=-34491.653 | | E(HARM)=0.000 E(CDIH)=30.978 E(NCS )=0.000 E(NOE )=63.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7740.694 E(kin)=13829.293 temperature=497.051 | | Etotal =-21569.987 grad(E)=35.315 E(BOND)=5126.677 E(ANGL)=3934.231 | | E(DIHE)=2508.569 E(IMPR)=283.497 E(VDW )=1321.424 E(ELEC)=-34843.290 | | E(HARM)=0.000 E(CDIH)=25.215 E(NCS )=0.000 E(NOE )=73.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.136 E(kin)=113.615 temperature=4.084 | | Etotal =193.216 grad(E)=0.255 E(BOND)=138.153 E(ANGL)=74.863 | | E(DIHE)=5.310 E(IMPR)=8.081 E(VDW )=56.311 E(ELEC)=200.151 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=13.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9015.795 E(kin)=13737.878 temperature=493.766 | | Etotal =-22753.672 grad(E)=34.600 E(BOND)=5022.095 E(ANGL)=3749.719 | | E(DIHE)=2503.326 E(IMPR)=260.178 E(VDW )=2284.456 E(ELEC)=-36665.542 | | E(HARM)=0.000 E(CDIH)=24.919 E(NCS )=0.000 E(NOE )=67.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1287.489 E(kin)=160.385 temperature=5.765 | | Etotal =1212.479 grad(E)=0.769 E(BOND)=171.569 E(ANGL)=209.732 | | E(DIHE)=32.096 E(IMPR)=29.111 E(VDW )=921.867 E(ELEC)=1797.280 | | E(HARM)=0.000 E(CDIH)=5.633 E(NCS )=0.000 E(NOE )=11.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1243917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7084.570 E(kin)=13967.772 temperature=502.029 | | Etotal =-21052.342 grad(E)=35.800 E(BOND)=5093.662 E(ANGL)=3946.067 | | E(DIHE)=2509.940 E(IMPR)=303.386 E(VDW )=1240.703 E(ELEC)=-34255.001 | | E(HARM)=0.000 E(CDIH)=28.664 E(NCS )=0.000 E(NOE )=80.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7246.953 E(kin)=13870.907 temperature=498.547 | | Etotal =-21117.861 grad(E)=35.559 E(BOND)=5168.976 E(ANGL)=3968.481 | | E(DIHE)=2507.074 E(IMPR)=301.432 E(VDW )=1293.810 E(ELEC)=-34439.957 | | E(HARM)=0.000 E(CDIH)=25.641 E(NCS )=0.000 E(NOE )=56.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.956 E(kin)=111.485 temperature=4.007 | | Etotal =153.980 grad(E)=0.241 E(BOND)=124.279 E(ANGL)=59.508 | | E(DIHE)=7.841 E(IMPR)=8.695 E(VDW )=32.951 E(ELEC)=125.849 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=10.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8573.584 E(kin)=13771.135 temperature=494.961 | | Etotal =-22344.719 grad(E)=34.840 E(BOND)=5058.815 E(ANGL)=3804.409 | | E(DIHE)=2504.263 E(IMPR)=270.492 E(VDW )=2036.795 E(ELEC)=-36109.146 | | E(HARM)=0.000 E(CDIH)=25.099 E(NCS )=0.000 E(NOE )=64.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1354.311 E(kin)=160.368 temperature=5.764 | | Etotal =1268.950 grad(E)=0.794 E(BOND)=173.157 E(ANGL)=207.000 | | E(DIHE)=28.118 E(IMPR)=31.202 E(VDW )=906.454 E(ELEC)=1831.762 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=12.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1223048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-6999.315 E(kin)=13986.937 temperature=502.717 | | Etotal =-20986.252 grad(E)=35.243 E(BOND)=5128.536 E(ANGL)=3918.008 | | E(DIHE)=2536.570 E(IMPR)=318.100 E(VDW )=1074.307 E(ELEC)=-34073.773 | | E(HARM)=0.000 E(CDIH)=25.332 E(NCS )=0.000 E(NOE )=86.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7033.502 E(kin)=13897.020 temperature=499.486 | | Etotal =-20930.522 grad(E)=35.669 E(BOND)=5195.988 E(ANGL)=3970.965 | | E(DIHE)=2527.307 E(IMPR)=307.248 E(VDW )=1153.207 E(ELEC)=-34185.173 | | E(HARM)=0.000 E(CDIH)=27.726 E(NCS )=0.000 E(NOE )=72.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.499 E(kin)=108.702 temperature=3.907 | | Etotal =112.982 grad(E)=0.342 E(BOND)=128.172 E(ANGL)=68.657 | | E(DIHE)=12.493 E(IMPR)=12.239 E(VDW )=57.640 E(ELEC)=135.454 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-8265.568 E(kin)=13796.312 temperature=495.866 | | Etotal =-22061.880 grad(E)=35.006 E(BOND)=5086.250 E(ANGL)=3837.720 | | E(DIHE)=2508.872 E(IMPR)=277.843 E(VDW )=1860.077 E(ELEC)=-35724.351 | | E(HARM)=0.000 E(CDIH)=25.625 E(NCS )=0.000 E(NOE )=66.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=1359.197 E(kin)=159.603 temperature=5.736 | | Etotal =1269.147 grad(E)=0.799 E(BOND)=174.020 E(ANGL)=199.149 | | E(DIHE)=27.362 E(IMPR)=32.015 E(VDW )=884.821 E(ELEC)=1811.137 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=11.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-6794.573 E(kin)=13889.319 temperature=499.209 | | Etotal =-20683.892 grad(E)=35.427 E(BOND)=5280.244 E(ANGL)=3920.934 | | E(DIHE)=2497.147 E(IMPR)=291.612 E(VDW )=1108.378 E(ELEC)=-33870.014 | | E(HARM)=0.000 E(CDIH)=19.308 E(NCS )=0.000 E(NOE )=68.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6879.528 E(kin)=13883.930 temperature=499.015 | | Etotal =-20763.457 grad(E)=35.776 E(BOND)=5213.538 E(ANGL)=3991.856 | | E(DIHE)=2513.041 E(IMPR)=296.775 E(VDW )=1068.018 E(ELEC)=-33947.580 | | E(HARM)=0.000 E(CDIH)=24.946 E(NCS )=0.000 E(NOE )=75.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.823 E(kin)=68.409 temperature=2.459 | | Etotal =81.695 grad(E)=0.244 E(BOND)=97.958 E(ANGL)=67.285 | | E(DIHE)=11.824 E(IMPR)=8.816 E(VDW )=27.239 E(ELEC)=102.454 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=6.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-8034.561 E(kin)=13810.915 temperature=496.391 | | Etotal =-21845.476 grad(E)=35.134 E(BOND)=5107.464 E(ANGL)=3863.410 | | E(DIHE)=2509.567 E(IMPR)=280.998 E(VDW )=1728.067 E(ELEC)=-35428.223 | | E(HARM)=0.000 E(CDIH)=25.512 E(NCS )=0.000 E(NOE )=67.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=1344.172 E(kin)=151.901 temperature=5.460 | | Etotal =1256.003 grad(E)=0.790 E(BOND)=170.545 E(ANGL)=192.626 | | E(DIHE)=25.487 E(IMPR)=30.280 E(VDW )=860.047 E(ELEC)=1781.495 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=11.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1199055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-6589.739 E(kin)=13917.646 temperature=500.227 | | Etotal =-20507.385 grad(E)=36.082 E(BOND)=5399.364 E(ANGL)=3934.844 | | E(DIHE)=2504.916 E(IMPR)=303.475 E(VDW )=1212.318 E(ELEC)=-33965.407 | | E(HARM)=0.000 E(CDIH)=30.606 E(NCS )=0.000 E(NOE )=72.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6640.857 E(kin)=13890.023 temperature=499.234 | | Etotal =-20530.880 grad(E)=35.913 E(BOND)=5258.119 E(ANGL)=3983.638 | | E(DIHE)=2511.029 E(IMPR)=279.702 E(VDW )=1165.682 E(ELEC)=-33823.590 | | E(HARM)=0.000 E(CDIH)=27.261 E(NCS )=0.000 E(NOE )=67.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.162 E(kin)=88.149 temperature=3.168 | | Etotal =113.495 grad(E)=0.324 E(BOND)=109.923 E(ANGL)=59.885 | | E(DIHE)=9.238 E(IMPR)=8.859 E(VDW )=38.653 E(ELEC)=85.007 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=4.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-7835.461 E(kin)=13822.216 temperature=496.797 | | Etotal =-21657.677 grad(E)=35.245 E(BOND)=5128.986 E(ANGL)=3880.585 | | E(DIHE)=2509.776 E(IMPR)=280.813 E(VDW )=1647.727 E(ELEC)=-35198.990 | | E(HARM)=0.000 E(CDIH)=25.761 E(NCS )=0.000 E(NOE )=67.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=1337.018 E(kin)=147.153 temperature=5.289 | | Etotal =1251.252 grad(E)=0.790 E(BOND)=171.569 E(ANGL)=184.625 | | E(DIHE)=23.859 E(IMPR)=28.237 E(VDW )=820.337 E(ELEC)=1742.600 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=10.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1191438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-6531.169 E(kin)=13842.946 temperature=497.542 | | Etotal =-20374.115 grad(E)=36.029 E(BOND)=5270.034 E(ANGL)=4057.414 | | E(DIHE)=2488.329 E(IMPR)=333.515 E(VDW )=1120.118 E(ELEC)=-33736.391 | | E(HARM)=0.000 E(CDIH)=18.353 E(NCS )=0.000 E(NOE )=74.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6580.711 E(kin)=13901.735 temperature=499.655 | | Etotal =-20482.446 grad(E)=35.914 E(BOND)=5254.402 E(ANGL)=4033.345 | | E(DIHE)=2510.215 E(IMPR)=322.071 E(VDW )=1147.168 E(ELEC)=-33853.463 | | E(HARM)=0.000 E(CDIH)=27.703 E(NCS )=0.000 E(NOE )=76.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.527 E(kin)=64.869 temperature=2.332 | | Etotal =74.190 grad(E)=0.185 E(BOND)=91.653 E(ANGL)=55.007 | | E(DIHE)=17.421 E(IMPR)=14.864 E(VDW )=56.786 E(ELEC)=102.517 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=11.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-7678.617 E(kin)=13832.156 temperature=497.154 | | Etotal =-21510.773 grad(E)=35.329 E(BOND)=5144.663 E(ANGL)=3899.680 | | E(DIHE)=2509.831 E(IMPR)=285.970 E(VDW )=1585.157 E(ELEC)=-35030.799 | | E(HARM)=0.000 E(CDIH)=26.004 E(NCS )=0.000 E(NOE )=68.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=1317.779 E(kin)=142.003 temperature=5.104 | | Etotal =1233.564 grad(E)=0.774 E(BOND)=168.899 E(ANGL)=180.986 | | E(DIHE)=23.153 E(IMPR)=30.190 E(VDW )=785.265 E(ELEC)=1690.090 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=11.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1185084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-6401.556 E(kin)=13878.717 temperature=498.828 | | Etotal =-20280.273 grad(E)=35.990 E(BOND)=5341.794 E(ANGL)=4056.857 | | E(DIHE)=2501.746 E(IMPR)=297.948 E(VDW )=1089.621 E(ELEC)=-33645.872 | | E(HARM)=0.000 E(CDIH)=14.816 E(NCS )=0.000 E(NOE )=62.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6449.192 E(kin)=13897.403 temperature=499.499 | | Etotal =-20346.596 grad(E)=35.975 E(BOND)=5243.110 E(ANGL)=4026.172 | | E(DIHE)=2491.583 E(IMPR)=303.179 E(VDW )=1101.741 E(ELEC)=-33614.989 | | E(HARM)=0.000 E(CDIH)=28.089 E(NCS )=0.000 E(NOE )=74.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.554 E(kin)=58.549 temperature=2.104 | | Etotal =67.040 grad(E)=0.235 E(BOND)=86.031 E(ANGL)=50.452 | | E(DIHE)=9.327 E(IMPR)=9.412 E(VDW )=26.043 E(ELEC)=83.657 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=7.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-7542.014 E(kin)=13839.406 temperature=497.415 | | Etotal =-21381.420 grad(E)=35.401 E(BOND)=5155.602 E(ANGL)=3913.735 | | E(DIHE)=2507.803 E(IMPR)=287.882 E(VDW )=1531.444 E(ELEC)=-34873.487 | | E(HARM)=0.000 E(CDIH)=26.236 E(NCS )=0.000 E(NOE )=69.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=1301.162 E(kin)=136.841 temperature=4.918 | | Etotal =1219.411 grad(E)=0.762 E(BOND)=164.732 E(ANGL)=176.010 | | E(DIHE)=22.783 E(IMPR)=29.142 E(VDW )=755.832 E(ELEC)=1654.624 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=11.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-6433.290 E(kin)=13868.473 temperature=498.460 | | Etotal =-20301.762 grad(E)=36.116 E(BOND)=5383.599 E(ANGL)=3982.022 | | E(DIHE)=2491.998 E(IMPR)=306.616 E(VDW )=1053.620 E(ELEC)=-33593.864 | | E(HARM)=0.000 E(CDIH)=16.436 E(NCS )=0.000 E(NOE )=57.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6449.148 E(kin)=13915.040 temperature=500.133 | | Etotal =-20364.188 grad(E)=35.982 E(BOND)=5248.271 E(ANGL)=4044.552 | | E(DIHE)=2481.177 E(IMPR)=303.835 E(VDW )=1073.321 E(ELEC)=-33608.218 | | E(HARM)=0.000 E(CDIH)=23.578 E(NCS )=0.000 E(NOE )=69.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.621 E(kin)=56.522 temperature=2.032 | | Etotal =60.223 grad(E)=0.137 E(BOND)=89.017 E(ANGL)=46.823 | | E(DIHE)=11.366 E(IMPR)=8.934 E(VDW )=32.134 E(ELEC)=91.812 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=6.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-7432.728 E(kin)=13846.969 temperature=497.687 | | Etotal =-21279.697 grad(E)=35.459 E(BOND)=5164.869 E(ANGL)=3926.816 | | E(DIHE)=2505.141 E(IMPR)=289.478 E(VDW )=1485.632 E(ELEC)=-34746.960 | | E(HARM)=0.000 E(CDIH)=25.970 E(NCS )=0.000 E(NOE )=69.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=1277.236 E(kin)=132.994 temperature=4.780 | | Etotal =1196.561 grad(E)=0.744 E(BOND)=161.209 E(ANGL)=172.166 | | E(DIHE)=23.321 E(IMPR)=28.200 E(VDW )=730.168 E(ELEC)=1615.217 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=10.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-6391.348 E(kin)=13905.055 temperature=499.774 | | Etotal =-20296.403 grad(E)=36.205 E(BOND)=5356.759 E(ANGL)=3982.520 | | E(DIHE)=2498.107 E(IMPR)=318.809 E(VDW )=1226.119 E(ELEC)=-33801.649 | | E(HARM)=0.000 E(CDIH)=30.728 E(NCS )=0.000 E(NOE )=92.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6386.708 E(kin)=13908.044 temperature=499.882 | | Etotal =-20294.752 grad(E)=36.015 E(BOND)=5255.644 E(ANGL)=4053.426 | | E(DIHE)=2489.668 E(IMPR)=309.499 E(VDW )=1181.862 E(ELEC)=-33692.660 | | E(HARM)=0.000 E(CDIH)=27.581 E(NCS )=0.000 E(NOE )=80.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.651 E(kin)=61.759 temperature=2.220 | | Etotal =62.726 grad(E)=0.182 E(BOND)=74.305 E(ANGL)=58.966 | | E(DIHE)=11.142 E(IMPR)=5.006 E(VDW )=36.695 E(ELEC)=87.291 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=13.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-7337.635 E(kin)=13852.521 temperature=497.886 | | Etotal =-21190.156 grad(E)=35.509 E(BOND)=5173.121 E(ANGL)=3938.326 | | E(DIHE)=2503.734 E(IMPR)=291.298 E(VDW )=1458.016 E(ELEC)=-34651.114 | | E(HARM)=0.000 E(CDIH)=26.116 E(NCS )=0.000 E(NOE )=70.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=1254.406 E(kin)=129.362 temperature=4.650 | | Etotal =1175.640 grad(E)=0.730 E(BOND)=157.508 E(ANGL)=169.078 | | E(DIHE)=22.924 E(IMPR)=27.538 E(VDW )=701.731 E(ELEC)=1569.811 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=11.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-6700.728 E(kin)=13867.227 temperature=498.415 | | Etotal =-20567.956 grad(E)=35.827 E(BOND)=5288.870 E(ANGL)=3927.196 | | E(DIHE)=2505.072 E(IMPR)=312.812 E(VDW )=1301.831 E(ELEC)=-34007.870 | | E(HARM)=0.000 E(CDIH)=37.490 E(NCS )=0.000 E(NOE )=66.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6563.986 E(kin)=13947.721 temperature=501.308 | | Etotal =-20511.707 grad(E)=35.897 E(BOND)=5225.175 E(ANGL)=4003.488 | | E(DIHE)=2497.686 E(IMPR)=316.125 E(VDW )=1257.903 E(ELEC)=-33911.227 | | E(HARM)=0.000 E(CDIH)=26.352 E(NCS )=0.000 E(NOE )=72.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.104 E(kin)=70.405 temperature=2.531 | | Etotal =99.782 grad(E)=0.251 E(BOND)=81.648 E(ANGL)=62.368 | | E(DIHE)=12.111 E(IMPR)=4.943 E(VDW )=25.317 E(ELEC)=80.158 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=10.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-7273.164 E(kin)=13860.455 temperature=498.171 | | Etotal =-21133.619 grad(E)=35.542 E(BOND)=5177.459 E(ANGL)=3943.756 | | E(DIHE)=2503.230 E(IMPR)=293.367 E(VDW )=1441.340 E(ELEC)=-34589.457 | | E(HARM)=0.000 E(CDIH)=26.136 E(NCS )=0.000 E(NOE )=70.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=1220.125 E(kin)=128.239 temperature=4.609 | | Etotal =1141.465 grad(E)=0.710 E(BOND)=153.309 E(ANGL)=163.870 | | E(DIHE)=22.287 E(IMPR)=27.281 E(VDW )=674.169 E(ELEC)=1517.004 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=11.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-6486.949 E(kin)=13931.985 temperature=500.742 | | Etotal =-20418.934 grad(E)=35.858 E(BOND)=5328.505 E(ANGL)=3987.691 | | E(DIHE)=2467.293 E(IMPR)=301.411 E(VDW )=1294.363 E(ELEC)=-33914.867 | | E(HARM)=0.000 E(CDIH)=32.493 E(NCS )=0.000 E(NOE )=84.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6593.310 E(kin)=13886.093 temperature=499.093 | | Etotal =-20479.403 grad(E)=35.894 E(BOND)=5232.152 E(ANGL)=4006.905 | | E(DIHE)=2480.661 E(IMPR)=311.514 E(VDW )=1251.152 E(ELEC)=-33864.353 | | E(HARM)=0.000 E(CDIH)=31.259 E(NCS )=0.000 E(NOE )=71.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.311 E(kin)=56.265 temperature=2.022 | | Etotal =80.719 grad(E)=0.213 E(BOND)=77.219 E(ANGL)=57.009 | | E(DIHE)=12.979 E(IMPR)=9.567 E(VDW )=57.503 E(ELEC)=65.619 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-7220.868 E(kin)=13862.427 temperature=498.242 | | Etotal =-21083.295 grad(E)=35.569 E(BOND)=5181.666 E(ANGL)=3948.614 | | E(DIHE)=2501.494 E(IMPR)=294.763 E(VDW )=1426.710 E(ELEC)=-34533.680 | | E(HARM)=0.000 E(CDIH)=26.530 E(NCS )=0.000 E(NOE )=70.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=1186.295 E(kin)=124.380 temperature=4.470 | | Etotal =1110.679 grad(E)=0.692 E(BOND)=149.556 E(ANGL)=159.126 | | E(DIHE)=22.531 E(IMPR)=26.785 E(VDW )=649.896 E(ELEC)=1470.355 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=10.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-6472.199 E(kin)=13895.405 temperature=499.428 | | Etotal =-20367.604 grad(E)=35.700 E(BOND)=5324.365 E(ANGL)=3982.792 | | E(DIHE)=2482.372 E(IMPR)=338.892 E(VDW )=1423.399 E(ELEC)=-34017.407 | | E(HARM)=0.000 E(CDIH)=29.591 E(NCS )=0.000 E(NOE )=68.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6543.493 E(kin)=13906.840 temperature=499.839 | | Etotal =-20450.333 grad(E)=35.949 E(BOND)=5237.337 E(ANGL)=3999.273 | | E(DIHE)=2481.887 E(IMPR)=325.814 E(VDW )=1258.028 E(ELEC)=-33857.592 | | E(HARM)=0.000 E(CDIH)=27.943 E(NCS )=0.000 E(NOE )=76.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.501 E(kin)=69.257 temperature=2.489 | | Etotal =77.830 grad(E)=0.199 E(BOND)=78.928 E(ANGL)=48.529 | | E(DIHE)=10.248 E(IMPR)=7.059 E(VDW )=56.367 E(ELEC)=75.138 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-7172.484 E(kin)=13865.599 temperature=498.356 | | Etotal =-21038.083 grad(E)=35.596 E(BOND)=5185.643 E(ANGL)=3952.233 | | E(DIHE)=2500.093 E(IMPR)=296.981 E(VDW )=1414.661 E(ELEC)=-34485.388 | | E(HARM)=0.000 E(CDIH)=26.631 E(NCS )=0.000 E(NOE )=71.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=1156.416 E(kin)=121.815 temperature=4.378 | | Etotal =1082.820 grad(E)=0.676 E(BOND)=146.355 E(ANGL)=154.437 | | E(DIHE)=22.458 E(IMPR)=27.087 E(VDW )=627.941 E(ELEC)=1427.669 | | E(HARM)=0.000 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=10.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1185397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-6517.998 E(kin)=13960.822 temperature=501.779 | | Etotal =-20478.821 grad(E)=35.899 E(BOND)=5287.464 E(ANGL)=3934.528 | | E(DIHE)=2519.185 E(IMPR)=307.888 E(VDW )=1400.304 E(ELEC)=-34015.194 | | E(HARM)=0.000 E(CDIH)=27.206 E(NCS )=0.000 E(NOE )=59.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6488.393 E(kin)=13920.251 temperature=500.321 | | Etotal =-20408.643 grad(E)=35.980 E(BOND)=5246.341 E(ANGL)=3988.634 | | E(DIHE)=2496.379 E(IMPR)=321.393 E(VDW )=1424.125 E(ELEC)=-33978.433 | | E(HARM)=0.000 E(CDIH)=26.372 E(NCS )=0.000 E(NOE )=66.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.615 E(kin)=52.354 temperature=1.882 | | Etotal =66.610 grad(E)=0.193 E(BOND)=83.063 E(ANGL)=41.652 | | E(DIHE)=10.968 E(IMPR)=10.715 E(VDW )=16.300 E(ELEC)=75.397 | | E(HARM)=0.000 E(CDIH)=7.375 E(NCS )=0.000 E(NOE )=7.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-7126.878 E(kin)=13869.243 temperature=498.487 | | Etotal =-20996.120 grad(E)=35.621 E(BOND)=5189.689 E(ANGL)=3954.659 | | E(DIHE)=2499.846 E(IMPR)=298.608 E(VDW )=1415.292 E(ELEC)=-34451.591 | | E(HARM)=0.000 E(CDIH)=26.614 E(NCS )=0.000 E(NOE )=70.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=1130.217 E(kin)=119.240 temperature=4.286 | | Etotal =1057.961 grad(E)=0.662 E(BOND)=143.809 E(ANGL)=149.863 | | E(DIHE)=21.900 E(IMPR)=27.010 E(VDW )=606.668 E(ELEC)=1385.181 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=10.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1187580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-6436.790 E(kin)=13941.238 temperature=501.075 | | Etotal =-20378.028 grad(E)=35.830 E(BOND)=5259.564 E(ANGL)=3965.085 | | E(DIHE)=2503.832 E(IMPR)=332.123 E(VDW )=1229.137 E(ELEC)=-33769.016 | | E(HARM)=0.000 E(CDIH)=21.589 E(NCS )=0.000 E(NOE )=79.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6534.496 E(kin)=13901.412 temperature=499.643 | | Etotal =-20435.908 grad(E)=35.904 E(BOND)=5225.709 E(ANGL)=3973.338 | | E(DIHE)=2520.487 E(IMPR)=325.063 E(VDW )=1291.582 E(ELEC)=-33865.978 | | E(HARM)=0.000 E(CDIH)=25.497 E(NCS )=0.000 E(NOE )=68.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.442 E(kin)=67.573 temperature=2.429 | | Etotal =101.657 grad(E)=0.130 E(BOND)=83.021 E(ANGL)=54.556 | | E(DIHE)=11.326 E(IMPR)=10.726 E(VDW )=36.621 E(ELEC)=93.938 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=7.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-7089.854 E(kin)=13871.253 temperature=498.560 | | Etotal =-20961.107 grad(E)=35.639 E(BOND)=5191.940 E(ANGL)=3955.827 | | E(DIHE)=2501.136 E(IMPR)=300.262 E(VDW )=1407.560 E(ELEC)=-34414.990 | | E(HARM)=0.000 E(CDIH)=26.544 E(NCS )=0.000 E(NOE )=70.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=1103.848 E(kin)=116.943 temperature=4.203 | | Etotal =1033.615 grad(E)=0.645 E(BOND)=141.051 E(ANGL)=145.814 | | E(DIHE)=21.969 E(IMPR)=27.058 E(VDW )=588.237 E(ELEC)=1348.871 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=10.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1189612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-6474.504 E(kin)=13878.732 temperature=498.828 | | Etotal =-20353.236 grad(E)=35.901 E(BOND)=5265.264 E(ANGL)=4021.049 | | E(DIHE)=2451.738 E(IMPR)=308.342 E(VDW )=1070.233 E(ELEC)=-33570.183 | | E(HARM)=0.000 E(CDIH)=24.051 E(NCS )=0.000 E(NOE )=76.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6520.398 E(kin)=13913.419 temperature=500.075 | | Etotal =-20433.818 grad(E)=35.908 E(BOND)=5218.580 E(ANGL)=3988.150 | | E(DIHE)=2496.890 E(IMPR)=307.732 E(VDW )=1144.753 E(ELEC)=-33682.267 | | E(HARM)=0.000 E(CDIH)=25.563 E(NCS )=0.000 E(NOE )=66.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.728 E(kin)=61.465 temperature=2.209 | | Etotal =74.109 grad(E)=0.227 E(BOND)=79.213 E(ANGL)=45.576 | | E(DIHE)=17.826 E(IMPR)=8.294 E(VDW )=42.187 E(ELEC)=99.387 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=6.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-7056.357 E(kin)=13873.734 temperature=498.649 | | Etotal =-20930.090 grad(E)=35.655 E(BOND)=5193.507 E(ANGL)=3957.728 | | E(DIHE)=2500.886 E(IMPR)=300.701 E(VDW )=1392.101 E(ELEC)=-34371.889 | | E(HARM)=0.000 E(CDIH)=26.486 E(NCS )=0.000 E(NOE )=70.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=1079.302 E(kin)=114.855 temperature=4.128 | | Etotal =1010.560 grad(E)=0.631 E(BOND)=138.323 E(ANGL)=142.095 | | E(DIHE)=21.770 E(IMPR)=26.386 E(VDW )=574.106 E(ELEC)=1320.125 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=10.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1191352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-6442.153 E(kin)=13893.852 temperature=499.372 | | Etotal =-20336.005 grad(E)=35.866 E(BOND)=5206.543 E(ANGL)=4053.083 | | E(DIHE)=2478.078 E(IMPR)=312.004 E(VDW )=1347.696 E(ELEC)=-33822.588 | | E(HARM)=0.000 E(CDIH)=23.398 E(NCS )=0.000 E(NOE )=65.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6467.547 E(kin)=13908.571 temperature=499.901 | | Etotal =-20376.118 grad(E)=35.935 E(BOND)=5237.406 E(ANGL)=4009.265 | | E(DIHE)=2478.410 E(IMPR)=307.365 E(VDW )=1205.155 E(ELEC)=-33703.105 | | E(HARM)=0.000 E(CDIH)=24.306 E(NCS )=0.000 E(NOE )=65.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.918 E(kin)=44.930 temperature=1.615 | | Etotal =50.686 grad(E)=0.182 E(BOND)=83.607 E(ANGL)=48.186 | | E(DIHE)=10.641 E(IMPR)=6.521 E(VDW )=94.137 E(ELEC)=125.847 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=5.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-7023.645 E(kin)=13875.669 temperature=498.718 | | Etotal =-20899.314 grad(E)=35.670 E(BOND)=5195.946 E(ANGL)=3960.591 | | E(DIHE)=2499.638 E(IMPR)=301.071 E(VDW )=1381.715 E(ELEC)=-34334.734 | | E(HARM)=0.000 E(CDIH)=26.365 E(NCS )=0.000 E(NOE )=70.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=1057.540 E(kin)=112.404 temperature=4.040 | | Etotal =990.324 grad(E)=0.618 E(BOND)=136.234 E(ANGL)=139.060 | | E(DIHE)=21.918 E(IMPR)=25.734 E(VDW )=560.011 E(ELEC)=1292.385 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=10.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-6506.191 E(kin)=13910.339 temperature=499.964 | | Etotal =-20416.530 grad(E)=36.133 E(BOND)=5225.799 E(ANGL)=4050.969 | | E(DIHE)=2449.257 E(IMPR)=320.831 E(VDW )=1298.867 E(ELEC)=-33832.633 | | E(HARM)=0.000 E(CDIH)=26.020 E(NCS )=0.000 E(NOE )=44.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6476.970 E(kin)=13921.700 temperature=500.373 | | Etotal =-20398.670 grad(E)=35.886 E(BOND)=5232.037 E(ANGL)=4006.141 | | E(DIHE)=2474.672 E(IMPR)=323.628 E(VDW )=1298.676 E(ELEC)=-33821.427 | | E(HARM)=0.000 E(CDIH)=26.874 E(NCS )=0.000 E(NOE )=60.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.928 E(kin)=68.448 temperature=2.460 | | Etotal =70.576 grad(E)=0.250 E(BOND)=77.451 E(ANGL)=46.359 | | E(DIHE)=11.519 E(IMPR)=9.029 E(VDW )=48.695 E(ELEC)=71.520 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=8.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-6994.873 E(kin)=13878.092 temperature=498.805 | | Etotal =-20872.964 grad(E)=35.682 E(BOND)=5197.846 E(ANGL)=3962.989 | | E(DIHE)=2498.324 E(IMPR)=302.258 E(VDW )=1377.345 E(ELEC)=-34307.718 | | E(HARM)=0.000 E(CDIH)=26.392 E(NCS )=0.000 E(NOE )=69.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=1036.562 E(kin)=111.004 temperature=3.990 | | Etotal =970.507 grad(E)=0.607 E(BOND)=134.029 E(ANGL)=136.148 | | E(DIHE)=22.208 E(IMPR)=25.633 E(VDW )=545.505 E(ELEC)=1263.233 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=10.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-6432.851 E(kin)=13855.004 temperature=497.976 | | Etotal =-20287.855 grad(E)=36.171 E(BOND)=5185.201 E(ANGL)=4063.178 | | E(DIHE)=2457.479 E(IMPR)=311.803 E(VDW )=1362.390 E(ELEC)=-33754.648 | | E(HARM)=0.000 E(CDIH)=21.974 E(NCS )=0.000 E(NOE )=64.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6535.796 E(kin)=13901.733 temperature=499.655 | | Etotal =-20437.529 grad(E)=35.828 E(BOND)=5215.183 E(ANGL)=3996.420 | | E(DIHE)=2463.323 E(IMPR)=321.743 E(VDW )=1305.369 E(ELEC)=-33827.140 | | E(HARM)=0.000 E(CDIH)=23.948 E(NCS )=0.000 E(NOE )=63.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.925 E(kin)=62.076 temperature=2.231 | | Etotal =80.674 grad(E)=0.263 E(BOND)=64.119 E(ANGL)=47.694 | | E(DIHE)=13.301 E(IMPR)=3.906 E(VDW )=48.894 E(ELEC)=82.556 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=11.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-6971.919 E(kin)=13879.274 temperature=498.848 | | Etotal =-20851.192 grad(E)=35.689 E(BOND)=5198.713 E(ANGL)=3964.660 | | E(DIHE)=2496.574 E(IMPR)=303.233 E(VDW )=1373.746 E(ELEC)=-34283.689 | | E(HARM)=0.000 E(CDIH)=26.270 E(NCS )=0.000 E(NOE )=69.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=1015.293 E(kin)=109.202 temperature=3.925 | | Etotal =950.853 grad(E)=0.595 E(BOND)=131.474 E(ANGL)=133.328 | | E(DIHE)=23.142 E(IMPR)=25.357 E(VDW )=532.036 E(ELEC)=1235.832 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=10.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1198297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-6438.584 E(kin)=13994.144 temperature=502.976 | | Etotal =-20432.728 grad(E)=35.927 E(BOND)=5146.900 E(ANGL)=3935.879 | | E(DIHE)=2507.024 E(IMPR)=296.802 E(VDW )=1266.667 E(ELEC)=-33691.943 | | E(HARM)=0.000 E(CDIH)=27.676 E(NCS )=0.000 E(NOE )=78.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6362.120 E(kin)=13914.862 temperature=500.127 | | Etotal =-20276.983 grad(E)=35.947 E(BOND)=5244.897 E(ANGL)=3999.903 | | E(DIHE)=2489.869 E(IMPR)=321.157 E(VDW )=1366.722 E(ELEC)=-33799.071 | | E(HARM)=0.000 E(CDIH)=28.389 E(NCS )=0.000 E(NOE )=71.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.316 E(kin)=65.609 temperature=2.358 | | Etotal =77.809 grad(E)=0.157 E(BOND)=98.534 E(ANGL)=50.528 | | E(DIHE)=14.483 E(IMPR)=11.744 E(VDW )=59.452 E(ELEC)=87.291 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=6.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-6942.881 E(kin)=13880.968 temperature=498.909 | | Etotal =-20823.849 grad(E)=35.701 E(BOND)=5200.912 E(ANGL)=3966.338 | | E(DIHE)=2496.254 E(IMPR)=304.086 E(VDW )=1373.411 E(ELEC)=-34260.612 | | E(HARM)=0.000 E(CDIH)=26.371 E(NCS )=0.000 E(NOE )=69.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=999.345 E(kin)=107.795 temperature=3.874 | | Etotal =936.114 grad(E)=0.584 E(BOND)=130.466 E(ANGL)=130.797 | | E(DIHE)=22.849 E(IMPR)=25.169 E(VDW )=519.378 E(ELEC)=1210.606 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=10.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1199018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-6510.927 E(kin)=13874.318 temperature=498.670 | | Etotal =-20385.245 grad(E)=35.824 E(BOND)=5123.997 E(ANGL)=3962.022 | | E(DIHE)=2463.040 E(IMPR)=311.951 E(VDW )=1350.780 E(ELEC)=-33713.110 | | E(HARM)=0.000 E(CDIH)=33.985 E(NCS )=0.000 E(NOE )=82.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6470.483 E(kin)=13915.813 temperature=500.161 | | Etotal =-20386.297 grad(E)=35.777 E(BOND)=5203.494 E(ANGL)=3976.823 | | E(DIHE)=2483.139 E(IMPR)=308.991 E(VDW )=1245.243 E(ELEC)=-33706.269 | | E(HARM)=0.000 E(CDIH)=25.169 E(NCS )=0.000 E(NOE )=77.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.659 E(kin)=53.899 temperature=1.937 | | Etotal =55.742 grad(E)=0.137 E(BOND)=67.908 E(ANGL)=50.168 | | E(DIHE)=18.585 E(IMPR)=7.870 E(VDW )=43.759 E(ELEC)=52.049 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=10.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-6921.408 E(kin)=13882.552 temperature=498.966 | | Etotal =-20803.960 grad(E)=35.705 E(BOND)=5201.029 E(ANGL)=3966.815 | | E(DIHE)=2495.658 E(IMPR)=304.309 E(VDW )=1367.586 E(ELEC)=-34235.415 | | E(HARM)=0.000 E(CDIH)=26.316 E(NCS )=0.000 E(NOE )=69.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=981.327 E(kin)=106.190 temperature=3.817 | | Etotal =919.198 grad(E)=0.572 E(BOND)=128.287 E(ANGL)=128.255 | | E(DIHE)=22.837 E(IMPR)=24.669 E(VDW )=508.224 E(ELEC)=1188.448 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=10.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-6417.240 E(kin)=13831.058 temperature=497.115 | | Etotal =-20248.299 grad(E)=36.194 E(BOND)=5114.078 E(ANGL)=4036.157 | | E(DIHE)=2511.641 E(IMPR)=318.392 E(VDW )=1209.721 E(ELEC)=-33533.521 | | E(HARM)=0.000 E(CDIH)=27.036 E(NCS )=0.000 E(NOE )=68.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6448.548 E(kin)=13901.831 temperature=499.659 | | Etotal =-20350.379 grad(E)=35.767 E(BOND)=5183.675 E(ANGL)=3962.177 | | E(DIHE)=2501.114 E(IMPR)=312.032 E(VDW )=1203.369 E(ELEC)=-33611.489 | | E(HARM)=0.000 E(CDIH)=26.916 E(NCS )=0.000 E(NOE )=71.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.704 E(kin)=67.223 temperature=2.416 | | Etotal =71.282 grad(E)=0.220 E(BOND)=68.085 E(ANGL)=53.682 | | E(DIHE)=9.201 E(IMPR)=7.610 E(VDW )=54.263 E(ELEC)=72.466 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=5.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-6900.849 E(kin)=13883.390 temperature=498.996 | | Etotal =-20784.239 grad(E)=35.708 E(BOND)=5200.275 E(ANGL)=3966.613 | | E(DIHE)=2495.895 E(IMPR)=304.645 E(VDW )=1360.446 E(ELEC)=-34208.287 | | E(HARM)=0.000 E(CDIH)=26.342 E(NCS )=0.000 E(NOE )=69.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=964.620 E(kin)=104.871 temperature=3.769 | | Etotal =903.862 grad(E)=0.561 E(BOND)=126.317 E(ANGL)=125.938 | | E(DIHE)=22.444 E(IMPR)=24.230 E(VDW )=498.308 E(ELEC)=1169.366 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=10.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1201835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-6542.079 E(kin)=13896.923 temperature=499.482 | | Etotal =-20439.002 grad(E)=35.857 E(BOND)=5118.355 E(ANGL)=4042.238 | | E(DIHE)=2494.972 E(IMPR)=319.466 E(VDW )=1219.105 E(ELEC)=-33720.012 | | E(HARM)=0.000 E(CDIH)=18.078 E(NCS )=0.000 E(NOE )=68.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6445.124 E(kin)=13927.095 temperature=500.567 | | Etotal =-20372.219 grad(E)=35.778 E(BOND)=5186.847 E(ANGL)=3963.084 | | E(DIHE)=2501.948 E(IMPR)=311.392 E(VDW )=1228.683 E(ELEC)=-33660.163 | | E(HARM)=0.000 E(CDIH)=27.220 E(NCS )=0.000 E(NOE )=68.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.905 E(kin)=51.146 temperature=1.838 | | Etotal =71.282 grad(E)=0.223 E(BOND)=62.551 E(ANGL)=54.473 | | E(DIHE)=9.395 E(IMPR)=5.455 E(VDW )=16.247 E(ELEC)=73.174 | | E(HARM)=0.000 E(CDIH)=7.065 E(NCS )=0.000 E(NOE )=7.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-6881.860 E(kin)=13885.211 temperature=499.061 | | Etotal =-20767.072 grad(E)=35.710 E(BOND)=5199.715 E(ANGL)=3966.466 | | E(DIHE)=2496.148 E(IMPR)=304.926 E(VDW )=1354.956 E(ELEC)=-34185.449 | | E(HARM)=0.000 E(CDIH)=26.379 E(NCS )=0.000 E(NOE )=69.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=948.719 E(kin)=103.561 temperature=3.722 | | Etotal =888.772 grad(E)=0.551 E(BOND)=124.344 E(ANGL)=123.789 | | E(DIHE)=22.089 E(IMPR)=23.784 E(VDW )=488.538 E(ELEC)=1150.070 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-6413.702 E(kin)=13936.941 temperature=500.920 | | Etotal =-20350.643 grad(E)=35.628 E(BOND)=5188.176 E(ANGL)=3987.685 | | E(DIHE)=2527.607 E(IMPR)=314.545 E(VDW )=1239.566 E(ELEC)=-33696.694 | | E(HARM)=0.000 E(CDIH)=24.029 E(NCS )=0.000 E(NOE )=64.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6458.940 E(kin)=13895.075 temperature=499.416 | | Etotal =-20354.015 grad(E)=35.795 E(BOND)=5207.268 E(ANGL)=3986.645 | | E(DIHE)=2495.211 E(IMPR)=317.114 E(VDW )=1262.333 E(ELEC)=-33715.583 | | E(HARM)=0.000 E(CDIH)=28.804 E(NCS )=0.000 E(NOE )=64.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.328 E(kin)=74.031 temperature=2.661 | | Etotal =80.818 grad(E)=0.317 E(BOND)=73.591 E(ANGL)=61.594 | | E(DIHE)=13.865 E(IMPR)=8.266 E(VDW )=37.043 E(ELEC)=42.966 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=5.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-6864.944 E(kin)=13885.606 temperature=499.075 | | Etotal =-20750.550 grad(E)=35.714 E(BOND)=5200.017 E(ANGL)=3967.273 | | E(DIHE)=2496.110 E(IMPR)=305.414 E(VDW )=1351.251 E(ELEC)=-34166.654 | | E(HARM)=0.000 E(CDIH)=26.476 E(NCS )=0.000 E(NOE )=69.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=933.276 E(kin)=102.562 temperature=3.686 | | Etotal =874.718 grad(E)=0.544 E(BOND)=122.726 E(ANGL)=121.976 | | E(DIHE)=21.820 E(IMPR)=23.484 E(VDW )=479.069 E(ELEC)=1130.622 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=10.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-6384.435 E(kin)=14018.146 temperature=503.839 | | Etotal =-20402.581 grad(E)=35.564 E(BOND)=5109.816 E(ANGL)=3889.409 | | E(DIHE)=2481.478 E(IMPR)=311.287 E(VDW )=1207.623 E(ELEC)=-33489.405 | | E(HARM)=0.000 E(CDIH)=25.231 E(NCS )=0.000 E(NOE )=61.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6387.759 E(kin)=13910.053 temperature=499.954 | | Etotal =-20297.812 grad(E)=35.818 E(BOND)=5190.001 E(ANGL)=3967.774 | | E(DIHE)=2501.826 E(IMPR)=316.244 E(VDW )=1213.052 E(ELEC)=-33579.456 | | E(HARM)=0.000 E(CDIH)=25.200 E(NCS )=0.000 E(NOE )=67.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.538 E(kin)=65.454 temperature=2.353 | | Etotal =69.808 grad(E)=0.237 E(BOND)=80.977 E(ANGL)=47.024 | | E(DIHE)=17.799 E(IMPR)=5.124 E(VDW )=33.821 E(ELEC)=94.233 | | E(HARM)=0.000 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-6846.590 E(kin)=13886.546 temperature=499.109 | | Etotal =-20733.137 grad(E)=35.718 E(BOND)=5199.632 E(ANGL)=3967.293 | | E(DIHE)=2496.330 E(IMPR)=305.830 E(VDW )=1345.935 E(ELEC)=-34144.070 | | E(HARM)=0.000 E(CDIH)=26.427 E(NCS )=0.000 E(NOE )=69.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=919.760 E(kin)=101.495 temperature=3.648 | | Etotal =862.248 grad(E)=0.536 E(BOND)=121.402 E(ANGL)=119.962 | | E(DIHE)=21.707 E(IMPR)=23.144 E(VDW )=470.563 E(ELEC)=1114.555 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=9.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1203117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-6431.000 E(kin)=13984.459 temperature=502.628 | | Etotal =-20415.459 grad(E)=35.474 E(BOND)=5159.148 E(ANGL)=3972.703 | | E(DIHE)=2495.591 E(IMPR)=313.440 E(VDW )=1213.829 E(ELEC)=-33654.120 | | E(HARM)=0.000 E(CDIH)=28.861 E(NCS )=0.000 E(NOE )=55.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6463.436 E(kin)=13915.008 temperature=500.132 | | Etotal =-20378.444 grad(E)=35.738 E(BOND)=5170.161 E(ANGL)=3927.015 | | E(DIHE)=2495.507 E(IMPR)=309.307 E(VDW )=1217.953 E(ELEC)=-33585.556 | | E(HARM)=0.000 E(CDIH)=29.232 E(NCS )=0.000 E(NOE )=57.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.737 E(kin)=60.134 temperature=2.161 | | Etotal =65.083 grad(E)=0.162 E(BOND)=73.315 E(ANGL)=59.285 | | E(DIHE)=12.407 E(IMPR)=8.682 E(VDW )=16.690 E(ELEC)=43.467 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-6832.399 E(kin)=13887.600 temperature=499.147 | | Etotal =-20720.000 grad(E)=35.719 E(BOND)=5198.541 E(ANGL)=3965.801 | | E(DIHE)=2496.299 E(IMPR)=305.959 E(VDW )=1341.195 E(ELEC)=-34123.384 | | E(HARM)=0.000 E(CDIH)=26.530 E(NCS )=0.000 E(NOE )=69.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=905.495 E(kin)=100.412 temperature=3.609 | | Etotal =848.870 grad(E)=0.527 E(BOND)=120.094 E(ANGL)=118.516 | | E(DIHE)=21.435 E(IMPR)=22.782 E(VDW )=462.410 E(ELEC)=1098.827 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=10.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-6528.235 E(kin)=14057.536 temperature=505.255 | | Etotal =-20585.771 grad(E)=35.258 E(BOND)=5108.161 E(ANGL)=3862.917 | | E(DIHE)=2483.879 E(IMPR)=310.130 E(VDW )=1231.829 E(ELEC)=-33662.407 | | E(HARM)=0.000 E(CDIH)=25.515 E(NCS )=0.000 E(NOE )=54.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6460.206 E(kin)=13925.302 temperature=500.502 | | Etotal =-20385.509 grad(E)=35.732 E(BOND)=5146.770 E(ANGL)=3950.794 | | E(DIHE)=2491.838 E(IMPR)=312.945 E(VDW )=1188.244 E(ELEC)=-33572.306 | | E(HARM)=0.000 E(CDIH)=25.979 E(NCS )=0.000 E(NOE )=70.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.314 E(kin)=67.624 temperature=2.431 | | Etotal =85.584 grad(E)=0.177 E(BOND)=68.479 E(ANGL)=55.090 | | E(DIHE)=11.550 E(IMPR)=10.359 E(VDW )=37.383 E(ELEC)=50.464 | | E(HARM)=0.000 E(CDIH)=4.886 E(NCS )=0.000 E(NOE )=10.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-6819.107 E(kin)=13888.947 temperature=499.195 | | Etotal =-20708.054 grad(E)=35.719 E(BOND)=5196.692 E(ANGL)=3965.265 | | E(DIHE)=2496.140 E(IMPR)=306.208 E(VDW )=1335.733 E(ELEC)=-34103.703 | | E(HARM)=0.000 E(CDIH)=26.511 E(NCS )=0.000 E(NOE )=69.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=891.916 E(kin)=99.673 temperature=3.582 | | Etotal =836.038 grad(E)=0.519 E(BOND)=119.026 E(ANGL)=116.878 | | E(DIHE)=21.178 E(IMPR)=22.494 E(VDW )=455.019 E(ELEC)=1083.904 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=10.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-6487.990 E(kin)=13943.905 temperature=501.171 | | Etotal =-20431.895 grad(E)=35.677 E(BOND)=5207.175 E(ANGL)=3850.958 | | E(DIHE)=2508.640 E(IMPR)=297.091 E(VDW )=1185.407 E(ELEC)=-33575.637 | | E(HARM)=0.000 E(CDIH)=29.684 E(NCS )=0.000 E(NOE )=64.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6507.719 E(kin)=13905.216 temperature=499.780 | | Etotal =-20412.936 grad(E)=35.706 E(BOND)=5160.472 E(ANGL)=3931.518 | | E(DIHE)=2491.428 E(IMPR)=309.817 E(VDW )=1194.454 E(ELEC)=-33589.767 | | E(HARM)=0.000 E(CDIH)=26.151 E(NCS )=0.000 E(NOE )=62.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.433 E(kin)=70.570 temperature=2.536 | | Etotal =77.785 grad(E)=0.271 E(BOND)=79.076 E(ANGL)=63.486 | | E(DIHE)=7.241 E(IMPR)=7.317 E(VDW )=27.676 E(ELEC)=42.030 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-6808.369 E(kin)=13889.508 temperature=499.216 | | Etotal =-20697.877 grad(E)=35.719 E(BOND)=5195.443 E(ANGL)=3964.101 | | E(DIHE)=2495.978 E(IMPR)=306.333 E(VDW )=1330.861 E(ELEC)=-34085.981 | | E(HARM)=0.000 E(CDIH)=26.498 E(NCS )=0.000 E(NOE )=68.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=878.273 E(kin)=98.857 temperature=3.553 | | Etotal =823.387 grad(E)=0.512 E(BOND)=118.059 E(ANGL)=115.613 | | E(DIHE)=20.871 E(IMPR)=22.155 E(VDW )=447.877 E(ELEC)=1069.201 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=10.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1201755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-6320.067 E(kin)=13764.793 temperature=494.733 | | Etotal =-20084.860 grad(E)=35.985 E(BOND)=5253.933 E(ANGL)=4054.318 | | E(DIHE)=2480.766 E(IMPR)=322.187 E(VDW )=1180.227 E(ELEC)=-33456.122 | | E(HARM)=0.000 E(CDIH)=24.951 E(NCS )=0.000 E(NOE )=54.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6443.711 E(kin)=13887.554 temperature=499.145 | | Etotal =-20331.265 grad(E)=35.701 E(BOND)=5156.009 E(ANGL)=3931.144 | | E(DIHE)=2497.321 E(IMPR)=307.740 E(VDW )=1118.936 E(ELEC)=-33433.139 | | E(HARM)=0.000 E(CDIH)=23.541 E(NCS )=0.000 E(NOE )=67.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.491 E(kin)=58.851 temperature=2.115 | | Etotal =89.041 grad(E)=0.247 E(BOND)=60.863 E(ANGL)=63.264 | | E(DIHE)=9.982 E(IMPR)=8.969 E(VDW )=51.350 E(ELEC)=78.298 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=11.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-6796.214 E(kin)=13889.443 temperature=499.213 | | Etotal =-20685.657 grad(E)=35.718 E(BOND)=5194.128 E(ANGL)=3963.003 | | E(DIHE)=2496.022 E(IMPR)=306.380 E(VDW )=1323.797 E(ELEC)=-34064.219 | | E(HARM)=0.000 E(CDIH)=26.400 E(NCS )=0.000 E(NOE )=68.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=866.031 E(kin)=97.788 temperature=3.515 | | Etotal =812.380 grad(E)=0.505 E(BOND)=116.820 E(ANGL)=114.408 | | E(DIHE)=20.602 E(IMPR)=21.845 E(VDW )=442.089 E(ELEC)=1057.838 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=10.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-6568.568 E(kin)=13881.761 temperature=498.937 | | Etotal =-20450.329 grad(E)=35.618 E(BOND)=5063.990 E(ANGL)=4057.462 | | E(DIHE)=2483.026 E(IMPR)=304.926 E(VDW )=1279.415 E(ELEC)=-33728.203 | | E(HARM)=0.000 E(CDIH)=28.925 E(NCS )=0.000 E(NOE )=60.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6383.355 E(kin)=13944.463 temperature=501.191 | | Etotal =-20327.818 grad(E)=35.672 E(BOND)=5151.377 E(ANGL)=3929.700 | | E(DIHE)=2488.205 E(IMPR)=310.239 E(VDW )=1232.258 E(ELEC)=-33534.675 | | E(HARM)=0.000 E(CDIH)=25.923 E(NCS )=0.000 E(NOE )=69.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.722 E(kin)=60.580 temperature=2.177 | | Etotal =137.032 grad(E)=0.167 E(BOND)=70.838 E(ANGL)=62.197 | | E(DIHE)=7.148 E(IMPR)=10.014 E(VDW )=59.635 E(ELEC)=137.928 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=9.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-6782.896 E(kin)=13891.218 temperature=499.277 | | Etotal =-20674.114 grad(E)=35.717 E(BOND)=5192.749 E(ANGL)=3961.928 | | E(DIHE)=2495.770 E(IMPR)=306.504 E(VDW )=1320.844 E(ELEC)=-34047.137 | | E(HARM)=0.000 E(CDIH)=26.384 E(NCS )=0.000 E(NOE )=68.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=855.310 E(kin)=97.298 temperature=3.497 | | Etotal =802.045 grad(E)=0.498 E(BOND)=115.869 E(ANGL)=113.253 | | E(DIHE)=20.355 E(IMPR)=21.576 E(VDW )=435.332 E(ELEC)=1045.127 | | E(HARM)=0.000 E(CDIH)=6.317 E(NCS )=0.000 E(NOE )=10.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1199800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-6244.831 E(kin)=13929.371 temperature=500.648 | | Etotal =-20174.202 grad(E)=35.930 E(BOND)=5160.294 E(ANGL)=3952.636 | | E(DIHE)=2523.656 E(IMPR)=308.531 E(VDW )=1142.791 E(ELEC)=-33350.370 | | E(HARM)=0.000 E(CDIH)=28.182 E(NCS )=0.000 E(NOE )=60.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6344.567 E(kin)=13873.761 temperature=498.650 | | Etotal =-20218.328 grad(E)=35.727 E(BOND)=5156.498 E(ANGL)=3951.675 | | E(DIHE)=2506.308 E(IMPR)=320.854 E(VDW )=1182.539 E(ELEC)=-33419.977 | | E(HARM)=0.000 E(CDIH)=26.375 E(NCS )=0.000 E(NOE )=57.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.690 E(kin)=58.376 temperature=2.098 | | Etotal =103.137 grad(E)=0.167 E(BOND)=71.516 E(ANGL)=50.637 | | E(DIHE)=7.896 E(IMPR)=11.348 E(VDW )=43.925 E(ELEC)=120.539 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=6.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-6769.198 E(kin)=13890.672 temperature=499.257 | | Etotal =-20659.870 grad(E)=35.717 E(BOND)=5191.616 E(ANGL)=3961.608 | | E(DIHE)=2496.100 E(IMPR)=306.953 E(VDW )=1316.522 E(ELEC)=-34027.538 | | E(HARM)=0.000 E(CDIH)=26.384 E(NCS )=0.000 E(NOE )=68.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=845.534 E(kin)=96.368 temperature=3.464 | | Etotal =793.596 grad(E)=0.491 E(BOND)=114.916 E(ANGL)=111.843 | | E(DIHE)=20.166 E(IMPR)=21.476 E(VDW )=429.222 E(ELEC)=1034.659 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=10.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1198363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-6133.016 E(kin)=13898.475 temperature=499.538 | | Etotal =-20031.490 grad(E)=36.164 E(BOND)=5290.271 E(ANGL)=3872.753 | | E(DIHE)=2489.398 E(IMPR)=324.022 E(VDW )=1163.935 E(ELEC)=-33268.654 | | E(HARM)=0.000 E(CDIH)=31.524 E(NCS )=0.000 E(NOE )=65.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6233.156 E(kin)=13898.055 temperature=499.523 | | Etotal =-20131.211 grad(E)=35.812 E(BOND)=5154.611 E(ANGL)=3936.765 | | E(DIHE)=2500.463 E(IMPR)=305.868 E(VDW )=1133.584 E(ELEC)=-33256.406 | | E(HARM)=0.000 E(CDIH)=28.417 E(NCS )=0.000 E(NOE )=65.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.723 E(kin)=53.982 temperature=1.940 | | Etotal =84.590 grad(E)=0.127 E(BOND)=65.392 E(ANGL)=44.521 | | E(DIHE)=16.817 E(IMPR)=9.048 E(VDW )=41.248 E(ELEC)=66.569 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=4.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-6752.955 E(kin)=13890.896 temperature=499.266 | | Etotal =-20643.850 grad(E)=35.720 E(BOND)=5190.495 E(ANGL)=3960.855 | | E(DIHE)=2496.232 E(IMPR)=306.920 E(VDW )=1310.978 E(ELEC)=-34004.171 | | E(HARM)=0.000 E(CDIH)=26.446 E(NCS )=0.000 E(NOE )=68.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=837.753 E(kin)=95.369 temperature=3.428 | | Etotal =786.854 grad(E)=0.485 E(BOND)=113.910 E(ANGL)=110.490 | | E(DIHE)=20.087 E(IMPR)=21.208 E(VDW )=423.891 E(ELEC)=1027.466 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=10.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-6042.091 E(kin)=13872.362 temperature=498.599 | | Etotal =-19914.454 grad(E)=35.812 E(BOND)=5263.639 E(ANGL)=3994.963 | | E(DIHE)=2489.052 E(IMPR)=333.098 E(VDW )=1190.694 E(ELEC)=-33290.474 | | E(HARM)=0.000 E(CDIH)=28.463 E(NCS )=0.000 E(NOE )=76.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6194.843 E(kin)=13897.064 temperature=499.487 | | Etotal =-20091.907 grad(E)=35.810 E(BOND)=5156.875 E(ANGL)=3923.351 | | E(DIHE)=2497.971 E(IMPR)=316.663 E(VDW )=1072.631 E(ELEC)=-33153.233 | | E(HARM)=0.000 E(CDIH)=26.843 E(NCS )=0.000 E(NOE )=66.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.710 E(kin)=67.664 temperature=2.432 | | Etotal =103.832 grad(E)=0.182 E(BOND)=64.306 E(ANGL)=55.879 | | E(DIHE)=12.010 E(IMPR)=7.482 E(VDW )=68.282 E(ELEC)=70.807 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-6736.540 E(kin)=13891.077 temperature=499.272 | | Etotal =-20627.617 grad(E)=35.722 E(BOND)=5189.506 E(ANGL)=3959.752 | | E(DIHE)=2496.283 E(IMPR)=307.206 E(VDW )=1303.968 E(ELEC)=-33979.143 | | E(HARM)=0.000 E(CDIH)=26.457 E(NCS )=0.000 E(NOE )=68.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=830.783 E(kin)=94.676 temperature=3.403 | | Etotal =780.989 grad(E)=0.479 E(BOND)=112.906 E(ANGL)=109.457 | | E(DIHE)=19.898 E(IMPR)=20.998 E(VDW )=419.711 E(ELEC)=1022.475 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=9.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-6219.124 E(kin)=13929.981 temperature=500.670 | | Etotal =-20149.104 grad(E)=35.702 E(BOND)=5198.321 E(ANGL)=3912.311 | | E(DIHE)=2494.001 E(IMPR)=327.177 E(VDW )=1213.534 E(ELEC)=-33390.886 | | E(HARM)=0.000 E(CDIH)=23.060 E(NCS )=0.000 E(NOE )=73.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6179.007 E(kin)=13934.075 temperature=500.817 | | Etotal =-20113.082 grad(E)=35.795 E(BOND)=5172.559 E(ANGL)=3938.304 | | E(DIHE)=2475.414 E(IMPR)=321.143 E(VDW )=1169.276 E(ELEC)=-33284.092 | | E(HARM)=0.000 E(CDIH)=25.779 E(NCS )=0.000 E(NOE )=68.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.090 E(kin)=57.772 temperature=2.076 | | Etotal =87.230 grad(E)=0.180 E(BOND)=57.355 E(ANGL)=47.704 | | E(DIHE)=9.417 E(IMPR)=9.493 E(VDW )=40.633 E(ELEC)=55.638 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=5.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-6720.610 E(kin)=13892.306 temperature=499.316 | | Etotal =-20612.916 grad(E)=35.724 E(BOND)=5189.022 E(ANGL)=3959.139 | | E(DIHE)=2495.687 E(IMPR)=307.605 E(VDW )=1300.120 E(ELEC)=-33959.285 | | E(HARM)=0.000 E(CDIH)=26.438 E(NCS )=0.000 E(NOE )=68.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=824.208 E(kin)=94.096 temperature=3.382 | | Etotal =774.649 grad(E)=0.473 E(BOND)=111.738 E(ANGL)=108.242 | | E(DIHE)=19.981 E(IMPR)=20.887 E(VDW )=414.337 E(ELEC)=1014.437 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=9.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-6280.765 E(kin)=13995.743 temperature=503.034 | | Etotal =-20276.508 grad(E)=35.690 E(BOND)=5132.881 E(ANGL)=3890.440 | | E(DIHE)=2472.392 E(IMPR)=295.325 E(VDW )=1070.238 E(ELEC)=-33223.243 | | E(HARM)=0.000 E(CDIH)=22.510 E(NCS )=0.000 E(NOE )=62.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6259.369 E(kin)=13921.993 temperature=500.383 | | Etotal =-20181.362 grad(E)=35.694 E(BOND)=5139.622 E(ANGL)=3877.323 | | E(DIHE)=2473.634 E(IMPR)=310.464 E(VDW )=1237.080 E(ELEC)=-33312.624 | | E(HARM)=0.000 E(CDIH)=25.749 E(NCS )=0.000 E(NOE )=67.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.572 E(kin)=51.156 temperature=1.839 | | Etotal =49.010 grad(E)=0.128 E(BOND)=53.762 E(ANGL)=45.753 | | E(DIHE)=8.690 E(IMPR)=5.539 E(VDW )=66.744 E(ELEC)=85.281 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=6.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-6707.798 E(kin)=13893.130 temperature=499.346 | | Etotal =-20600.928 grad(E)=35.724 E(BOND)=5187.650 E(ANGL)=3956.867 | | E(DIHE)=2495.074 E(IMPR)=307.684 E(VDW )=1298.369 E(ELEC)=-33941.322 | | E(HARM)=0.000 E(CDIH)=26.419 E(NCS )=0.000 E(NOE )=68.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=816.213 E(kin)=93.298 temperature=3.353 | | Etotal =767.143 grad(E)=0.467 E(BOND)=110.837 E(ANGL)=107.842 | | E(DIHE)=20.085 E(IMPR)=20.621 E(VDW )=408.824 E(ELEC)=1005.978 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=9.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-6360.044 E(kin)=13802.823 temperature=496.100 | | Etotal =-20162.867 grad(E)=35.956 E(BOND)=5083.804 E(ANGL)=3999.398 | | E(DIHE)=2515.715 E(IMPR)=301.744 E(VDW )=1205.186 E(ELEC)=-33359.000 | | E(HARM)=0.000 E(CDIH)=19.782 E(NCS )=0.000 E(NOE )=70.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6421.356 E(kin)=13917.396 temperature=500.218 | | Etotal =-20338.752 grad(E)=35.569 E(BOND)=5107.209 E(ANGL)=3875.039 | | E(DIHE)=2478.215 E(IMPR)=305.593 E(VDW )=1205.115 E(ELEC)=-33399.274 | | E(HARM)=0.000 E(CDIH)=27.197 E(NCS )=0.000 E(NOE )=62.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.112 E(kin)=97.471 temperature=3.503 | | Etotal =110.705 grad(E)=0.248 E(BOND)=55.556 E(ANGL)=46.739 | | E(DIHE)=18.606 E(IMPR)=6.436 E(VDW )=54.712 E(ELEC)=119.977 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=4.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-6700.056 E(kin)=13893.786 temperature=499.369 | | Etotal =-20593.842 grad(E)=35.719 E(BOND)=5185.476 E(ANGL)=3954.655 | | E(DIHE)=2494.618 E(IMPR)=307.628 E(VDW )=1295.848 E(ELEC)=-33926.672 | | E(HARM)=0.000 E(CDIH)=26.440 E(NCS )=0.000 E(NOE )=68.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=806.541 E(kin)=93.496 temperature=3.360 | | Etotal =758.117 grad(E)=0.463 E(BOND)=110.482 E(ANGL)=107.474 | | E(DIHE)=20.232 E(IMPR)=20.371 E(VDW )=403.646 E(ELEC)=996.371 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=9.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-6369.465 E(kin)=13990.557 temperature=502.848 | | Etotal =-20360.022 grad(E)=35.659 E(BOND)=5059.540 E(ANGL)=3897.294 | | E(DIHE)=2482.732 E(IMPR)=291.579 E(VDW )=1095.435 E(ELEC)=-33275.289 | | E(HARM)=0.000 E(CDIH)=17.347 E(NCS )=0.000 E(NOE )=71.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6315.521 E(kin)=13917.623 temperature=500.226 | | Etotal =-20233.144 grad(E)=35.636 E(BOND)=5113.204 E(ANGL)=3910.085 | | E(DIHE)=2485.799 E(IMPR)=298.320 E(VDW )=1185.789 E(ELEC)=-33338.054 | | E(HARM)=0.000 E(CDIH)=26.454 E(NCS )=0.000 E(NOE )=85.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.707 E(kin)=69.015 temperature=2.481 | | Etotal =81.238 grad(E)=0.245 E(BOND)=61.192 E(ANGL)=50.644 | | E(DIHE)=15.478 E(IMPR)=10.826 E(VDW )=49.812 E(ELEC)=51.566 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=13.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-6689.937 E(kin)=13894.414 temperature=499.392 | | Etotal =-20584.350 grad(E)=35.717 E(BOND)=5183.574 E(ANGL)=3953.482 | | E(DIHE)=2494.386 E(IMPR)=307.383 E(VDW )=1292.952 E(ELEC)=-33911.182 | | E(HARM)=0.000 E(CDIH)=26.440 E(NCS )=0.000 E(NOE )=68.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=798.260 E(kin)=93.013 temperature=3.343 | | Etotal =750.416 grad(E)=0.459 E(BOND)=110.080 E(ANGL)=106.607 | | E(DIHE)=20.170 E(IMPR)=20.232 E(VDW )=398.770 E(ELEC)=987.714 | | E(HARM)=0.000 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=10.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1194795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-6425.892 E(kin)=13913.341 temperature=500.072 | | Etotal =-20339.232 grad(E)=35.677 E(BOND)=5096.459 E(ANGL)=3914.675 | | E(DIHE)=2486.413 E(IMPR)=308.073 E(VDW )=1115.939 E(ELEC)=-33357.135 | | E(HARM)=0.000 E(CDIH)=23.928 E(NCS )=0.000 E(NOE )=72.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6398.793 E(kin)=13915.430 temperature=500.147 | | Etotal =-20314.223 grad(E)=35.590 E(BOND)=5102.473 E(ANGL)=3895.663 | | E(DIHE)=2489.026 E(IMPR)=301.400 E(VDW )=1096.890 E(ELEC)=-33295.133 | | E(HARM)=0.000 E(CDIH)=28.925 E(NCS )=0.000 E(NOE )=66.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.181 E(kin)=45.496 temperature=1.635 | | Etotal =50.494 grad(E)=0.105 E(BOND)=46.104 E(ANGL)=33.808 | | E(DIHE)=11.388 E(IMPR)=10.021 E(VDW )=14.270 E(ELEC)=56.250 | | E(HARM)=0.000 E(CDIH)=8.010 E(NCS )=0.000 E(NOE )=8.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-6682.472 E(kin)=13894.952 temperature=499.411 | | Etotal =-20577.424 grad(E)=35.714 E(BOND)=5181.494 E(ANGL)=3952.000 | | E(DIHE)=2494.249 E(IMPR)=307.229 E(VDW )=1287.925 E(ELEC)=-33895.386 | | E(HARM)=0.000 E(CDIH)=26.504 E(NCS )=0.000 E(NOE )=68.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=789.315 E(kin)=92.161 temperature=3.312 | | Etotal =742.007 grad(E)=0.454 E(BOND)=109.661 E(ANGL)=105.766 | | E(DIHE)=20.011 E(IMPR)=20.058 E(VDW )=394.849 E(ELEC)=979.860 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=10.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1194565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-6374.772 E(kin)=13852.358 temperature=497.880 | | Etotal =-20227.130 grad(E)=35.856 E(BOND)=5128.275 E(ANGL)=3925.125 | | E(DIHE)=2483.724 E(IMPR)=306.695 E(VDW )=1237.707 E(ELEC)=-33396.750 | | E(HARM)=0.000 E(CDIH)=23.536 E(NCS )=0.000 E(NOE )=64.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6397.106 E(kin)=13904.815 temperature=499.766 | | Etotal =-20301.921 grad(E)=35.581 E(BOND)=5112.314 E(ANGL)=3906.997 | | E(DIHE)=2471.527 E(IMPR)=310.390 E(VDW )=1154.744 E(ELEC)=-33357.747 | | E(HARM)=0.000 E(CDIH)=25.971 E(NCS )=0.000 E(NOE )=73.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.434 E(kin)=53.817 temperature=1.934 | | Etotal =54.487 grad(E)=0.136 E(BOND)=60.329 E(ANGL)=45.721 | | E(DIHE)=12.870 E(IMPR)=6.251 E(VDW )=65.600 E(ELEC)=54.230 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=5.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-6675.337 E(kin)=13895.199 temperature=499.420 | | Etotal =-20570.536 grad(E)=35.711 E(BOND)=5179.765 E(ANGL)=3950.875 | | E(DIHE)=2493.681 E(IMPR)=307.308 E(VDW )=1284.595 E(ELEC)=-33881.945 | | E(HARM)=0.000 E(CDIH)=26.491 E(NCS )=0.000 E(NOE )=68.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=780.667 E(kin)=91.412 temperature=3.286 | | Etotal =733.985 grad(E)=0.449 E(BOND)=109.237 E(ANGL)=104.921 | | E(DIHE)=20.178 E(IMPR)=19.836 E(VDW )=390.574 E(ELEC)=971.207 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=10.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9334 SELRPN: 0 atoms have been selected out of 9334 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.03270 -0.02548 -0.00292 ang. mom. [amu A/ps] :-676902.12144 253602.55378 254057.97517 kin. ener. [Kcal/mol] : 0.96337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22206 exclusions, 7197 interactions(1-4) and 15009 GB exclusions NBONDS: found 1195310 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2386.287 E(kin)=13810.691 temperature=496.383 | | Etotal =-16196.978 grad(E)=45.260 E(BOND)=7289.169 E(ANGL)=4015.889 | | E(DIHE)=4139.539 E(IMPR)=429.373 E(VDW )=1237.707 E(ELEC)=-33396.750 | | E(HARM)=0.000 E(CDIH)=23.536 E(NCS )=0.000 E(NOE )=64.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4419.020 E(kin)=13972.330 temperature=502.192 | | Etotal =-18391.350 grad(E)=39.334 E(BOND)=5254.368 E(ANGL)=3770.837 | | E(DIHE)=3959.328 E(IMPR)=364.366 E(VDW )=1030.696 E(ELEC)=-32868.577 | | E(HARM)=0.000 E(CDIH)=25.022 E(NCS )=0.000 E(NOE )=72.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4061.044 E(kin)=14146.305 temperature=508.445 | | Etotal =-18207.350 grad(E)=39.608 E(BOND)=5414.955 E(ANGL)=3861.258 | | E(DIHE)=3977.794 E(IMPR)=384.874 E(VDW )=1163.015 E(ELEC)=-33111.692 | | E(HARM)=0.000 E(CDIH)=29.635 E(NCS )=0.000 E(NOE )=72.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=473.090 E(kin)=441.951 temperature=15.885 | | Etotal =339.161 grad(E)=1.312 E(BOND)=273.526 E(ANGL)=114.548 | | E(DIHE)=52.575 E(IMPR)=17.642 E(VDW )=105.214 E(ELEC)=149.435 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=11.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4417.363 E(kin)=13863.198 temperature=498.270 | | Etotal =-18280.562 grad(E)=39.328 E(BOND)=5282.383 E(ANGL)=3851.564 | | E(DIHE)=3932.943 E(IMPR)=373.347 E(VDW )=1009.612 E(ELEC)=-32837.676 | | E(HARM)=0.000 E(CDIH)=25.975 E(NCS )=0.000 E(NOE )=81.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4408.922 E(kin)=13910.139 temperature=499.957 | | Etotal =-18319.060 grad(E)=39.317 E(BOND)=5303.679 E(ANGL)=3853.433 | | E(DIHE)=3935.196 E(IMPR)=383.262 E(VDW )=976.238 E(ELEC)=-32878.077 | | E(HARM)=0.000 E(CDIH)=29.018 E(NCS )=0.000 E(NOE )=78.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.731 E(kin)=134.937 temperature=4.850 | | Etotal =130.269 grad(E)=0.337 E(BOND)=113.791 E(ANGL)=71.520 | | E(DIHE)=12.633 E(IMPR)=12.316 E(VDW )=30.092 E(ELEC)=71.492 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=7.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4234.983 E(kin)=14028.222 temperature=504.201 | | Etotal =-18263.205 grad(E)=39.463 E(BOND)=5359.317 E(ANGL)=3857.346 | | E(DIHE)=3956.495 E(IMPR)=384.068 E(VDW )=1069.626 E(ELEC)=-32994.884 | | E(HARM)=0.000 E(CDIH)=29.327 E(NCS )=0.000 E(NOE )=75.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=377.629 E(kin)=347.430 temperature=12.487 | | Etotal =262.907 grad(E)=0.969 E(BOND)=216.744 E(ANGL)=95.570 | | E(DIHE)=43.766 E(IMPR)=15.235 E(VDW )=121.281 E(ELEC)=165.424 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=9.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4325.866 E(kin)=14009.487 temperature=503.528 | | Etotal =-18335.354 grad(E)=39.196 E(BOND)=5087.507 E(ANGL)=3924.510 | | E(DIHE)=3924.441 E(IMPR)=381.558 E(VDW )=1318.772 E(ELEC)=-33066.431 | | E(HARM)=0.000 E(CDIH)=29.969 E(NCS )=0.000 E(NOE )=64.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4410.822 E(kin)=13903.685 temperature=499.725 | | Etotal =-18314.507 grad(E)=39.241 E(BOND)=5279.260 E(ANGL)=3855.315 | | E(DIHE)=3927.821 E(IMPR)=370.259 E(VDW )=1195.404 E(ELEC)=-33057.754 | | E(HARM)=0.000 E(CDIH)=29.180 E(NCS )=0.000 E(NOE )=86.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.581 E(kin)=113.521 temperature=4.080 | | Etotal =114.169 grad(E)=0.279 E(BOND)=99.349 E(ANGL)=54.248 | | E(DIHE)=11.038 E(IMPR)=10.360 E(VDW )=74.941 E(ELEC)=83.829 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=11.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4293.596 E(kin)=13986.710 temperature=502.709 | | Etotal =-18280.306 grad(E)=39.389 E(BOND)=5332.631 E(ANGL)=3856.669 | | E(DIHE)=3946.937 E(IMPR)=379.465 E(VDW )=1111.552 E(ELEC)=-33015.841 | | E(HARM)=0.000 E(CDIH)=29.278 E(NCS )=0.000 E(NOE )=79.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=319.904 E(kin)=297.009 temperature=10.675 | | Etotal =225.853 grad(E)=0.814 E(BOND)=189.824 E(ANGL)=84.089 | | E(DIHE)=38.734 E(IMPR)=15.261 E(VDW )=123.263 E(ELEC)=146.506 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=11.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4512.885 E(kin)=14026.030 temperature=504.123 | | Etotal =-18538.915 grad(E)=39.094 E(BOND)=5149.044 E(ANGL)=3826.359 | | E(DIHE)=3933.113 E(IMPR)=401.165 E(VDW )=1297.262 E(ELEC)=-33280.634 | | E(HARM)=0.000 E(CDIH)=38.864 E(NCS )=0.000 E(NOE )=95.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4488.755 E(kin)=13937.118 temperature=500.927 | | Etotal =-18425.874 grad(E)=39.056 E(BOND)=5242.045 E(ANGL)=3867.475 | | E(DIHE)=3928.415 E(IMPR)=398.531 E(VDW )=1261.445 E(ELEC)=-33233.301 | | E(HARM)=0.000 E(CDIH)=32.679 E(NCS )=0.000 E(NOE )=76.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.286 E(kin)=109.768 temperature=3.945 | | Etotal =109.070 grad(E)=0.313 E(BOND)=89.255 E(ANGL)=47.115 | | E(DIHE)=13.825 E(IMPR)=8.293 E(VDW )=43.863 E(ELEC)=56.275 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=12.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4342.386 E(kin)=13974.312 temperature=502.264 | | Etotal =-18316.698 grad(E)=39.305 E(BOND)=5309.985 E(ANGL)=3859.370 | | E(DIHE)=3942.306 E(IMPR)=384.231 E(VDW )=1149.026 E(ELEC)=-33070.206 | | E(HARM)=0.000 E(CDIH)=30.128 E(NCS )=0.000 E(NOE )=78.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=291.211 E(kin)=263.882 temperature=9.484 | | Etotal =212.613 grad(E)=0.736 E(BOND)=174.800 E(ANGL)=76.681 | | E(DIHE)=35.176 E(IMPR)=16.125 E(VDW )=126.843 E(ELEC)=160.488 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=11.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.01660 0.00460 0.06151 ang. mom. [amu A/ps] :-156811.71659 -56547.15569 169306.82223 kin. ener. [Kcal/mol] : 2.27542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5391.864 E(kin)=13001.797 temperature=467.310 | | Etotal =-18393.661 grad(E)=38.428 E(BOND)=5038.692 E(ANGL)=3921.499 | | E(DIHE)=3933.113 E(IMPR)=561.631 E(VDW )=1297.262 E(ELEC)=-33280.634 | | E(HARM)=0.000 E(CDIH)=38.864 E(NCS )=0.000 E(NOE )=95.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5776.030 E(kin)=13091.837 temperature=470.546 | | Etotal =-18867.867 grad(E)=36.856 E(BOND)=4652.532 E(ANGL)=3661.096 | | E(DIHE)=3931.283 E(IMPR)=417.314 E(VDW )=1182.896 E(ELEC)=-32815.995 | | E(HARM)=0.000 E(CDIH)=34.030 E(NCS )=0.000 E(NOE )=68.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5788.660 E(kin)=13259.551 temperature=476.574 | | Etotal =-19048.211 grad(E)=36.401 E(BOND)=4668.218 E(ANGL)=3624.274 | | E(DIHE)=3917.230 E(IMPR)=467.596 E(VDW )=1199.025 E(ELEC)=-33025.000 | | E(HARM)=0.000 E(CDIH)=28.267 E(NCS )=0.000 E(NOE )=72.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.476 E(kin)=144.310 temperature=5.187 | | Etotal =112.846 grad(E)=0.493 E(BOND)=93.400 E(ANGL)=60.368 | | E(DIHE)=11.364 E(IMPR)=30.318 E(VDW )=65.106 E(ELEC)=145.267 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=12.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5896.902 E(kin)=13209.177 temperature=474.763 | | Etotal =-19106.079 grad(E)=36.398 E(BOND)=4704.342 E(ANGL)=3587.815 | | E(DIHE)=3948.875 E(IMPR)=426.876 E(VDW )=1129.287 E(ELEC)=-32993.370 | | E(HARM)=0.000 E(CDIH)=17.990 E(NCS )=0.000 E(NOE )=72.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5818.476 E(kin)=13232.819 temperature=475.613 | | Etotal =-19051.296 grad(E)=36.367 E(BOND)=4652.260 E(ANGL)=3588.438 | | E(DIHE)=3944.578 E(IMPR)=426.840 E(VDW )=1123.284 E(ELEC)=-32881.540 | | E(HARM)=0.000 E(CDIH)=25.175 E(NCS )=0.000 E(NOE )=69.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.441 E(kin)=93.536 temperature=3.362 | | Etotal =112.611 grad(E)=0.379 E(BOND)=71.260 E(ANGL)=58.498 | | E(DIHE)=14.760 E(IMPR)=11.665 E(VDW )=42.993 E(ELEC)=64.781 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=7.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5803.568 E(kin)=13246.185 temperature=476.093 | | Etotal =-19049.753 grad(E)=36.384 E(BOND)=4660.239 E(ANGL)=3606.356 | | E(DIHE)=3930.904 E(IMPR)=447.218 E(VDW )=1161.155 E(ELEC)=-32953.270 | | E(HARM)=0.000 E(CDIH)=26.721 E(NCS )=0.000 E(NOE )=70.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.951 E(kin)=122.335 temperature=4.397 | | Etotal =112.739 grad(E)=0.440 E(BOND)=83.453 E(ANGL)=62.082 | | E(DIHE)=18.987 E(IMPR)=30.706 E(VDW )=66.916 E(ELEC)=133.397 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=10.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6014.686 E(kin)=13383.511 temperature=481.029 | | Etotal =-19398.197 grad(E)=35.859 E(BOND)=4526.122 E(ANGL)=3470.027 | | E(DIHE)=3922.755 E(IMPR)=420.759 E(VDW )=1134.629 E(ELEC)=-32974.765 | | E(HARM)=0.000 E(CDIH)=27.896 E(NCS )=0.000 E(NOE )=74.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5938.646 E(kin)=13232.598 temperature=475.605 | | Etotal =-19171.244 grad(E)=36.266 E(BOND)=4628.759 E(ANGL)=3599.469 | | E(DIHE)=3923.906 E(IMPR)=428.931 E(VDW )=1143.249 E(ELEC)=-32990.679 | | E(HARM)=0.000 E(CDIH)=27.623 E(NCS )=0.000 E(NOE )=67.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.846 E(kin)=75.732 temperature=2.722 | | Etotal =98.292 grad(E)=0.228 E(BOND)=52.783 E(ANGL)=57.697 | | E(DIHE)=15.947 E(IMPR)=8.584 E(VDW )=45.162 E(ELEC)=47.154 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=6.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5848.594 E(kin)=13241.656 temperature=475.931 | | Etotal =-19090.250 grad(E)=36.345 E(BOND)=4649.746 E(ANGL)=3604.060 | | E(DIHE)=3928.571 E(IMPR)=441.122 E(VDW )=1155.186 E(ELEC)=-32965.740 | | E(HARM)=0.000 E(CDIH)=27.022 E(NCS )=0.000 E(NOE )=69.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.668 E(kin)=109.225 temperature=3.926 | | Etotal =122.368 grad(E)=0.387 E(BOND)=76.104 E(ANGL)=60.743 | | E(DIHE)=18.330 E(IMPR)=26.972 E(VDW )=61.125 E(ELEC)=113.646 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=9.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5882.652 E(kin)=13218.858 temperature=475.111 | | Etotal =-19101.510 grad(E)=36.065 E(BOND)=4537.692 E(ANGL)=3619.740 | | E(DIHE)=3924.760 E(IMPR)=444.443 E(VDW )=1186.952 E(ELEC)=-32928.126 | | E(HARM)=0.000 E(CDIH)=28.702 E(NCS )=0.000 E(NOE )=84.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5953.228 E(kin)=13196.305 temperature=474.301 | | Etotal =-19149.533 grad(E)=36.211 E(BOND)=4613.603 E(ANGL)=3553.859 | | E(DIHE)=3928.717 E(IMPR)=435.147 E(VDW )=1176.211 E(ELEC)=-32960.697 | | E(HARM)=0.000 E(CDIH)=25.226 E(NCS )=0.000 E(NOE )=78.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.236 E(kin)=77.546 temperature=2.787 | | Etotal =87.340 grad(E)=0.199 E(BOND)=50.898 E(ANGL)=52.890 | | E(DIHE)=12.087 E(IMPR)=7.495 E(VDW )=36.815 E(ELEC)=69.332 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5874.753 E(kin)=13230.318 temperature=475.523 | | Etotal =-19105.071 grad(E)=36.311 E(BOND)=4640.710 E(ANGL)=3591.510 | | E(DIHE)=3928.608 E(IMPR)=439.628 E(VDW )=1160.442 E(ELEC)=-32964.479 | | E(HARM)=0.000 E(CDIH)=26.573 E(NCS )=0.000 E(NOE )=71.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.059 E(kin)=104.099 temperature=3.742 | | Etotal =117.458 grad(E)=0.354 E(BOND)=72.364 E(ANGL)=62.763 | | E(DIHE)=16.985 E(IMPR)=23.798 E(VDW )=56.780 E(ELEC)=104.369 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=10.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.02169 0.01707 0.01462 ang. mom. [amu A/ps] : 162317.22853 390185.42787-421385.35972 kin. ener. [Kcal/mol] : 0.54408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6424.126 E(kin)=12487.029 temperature=448.808 | | Etotal =-18911.155 grad(E)=35.653 E(BOND)=4460.102 E(ANGL)=3709.908 | | E(DIHE)=3924.760 E(IMPR)=622.220 E(VDW )=1186.952 E(ELEC)=-32928.126 | | E(HARM)=0.000 E(CDIH)=28.702 E(NCS )=0.000 E(NOE )=84.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7103.057 E(kin)=12495.538 temperature=449.114 | | Etotal =-19598.596 grad(E)=34.218 E(BOND)=4178.902 E(ANGL)=3388.029 | | E(DIHE)=3946.075 E(IMPR)=489.538 E(VDW )=1117.913 E(ELEC)=-32805.533 | | E(HARM)=0.000 E(CDIH)=16.472 E(NCS )=0.000 E(NOE )=70.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7006.066 E(kin)=12599.895 temperature=452.864 | | Etotal =-19605.961 grad(E)=34.233 E(BOND)=4246.519 E(ANGL)=3386.995 | | E(DIHE)=3936.781 E(IMPR)=498.983 E(VDW )=1175.338 E(ELEC)=-32953.319 | | E(HARM)=0.000 E(CDIH)=25.469 E(NCS )=0.000 E(NOE )=77.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.456 E(kin)=132.415 temperature=4.759 | | Etotal =164.260 grad(E)=0.383 E(BOND)=80.332 E(ANGL)=75.577 | | E(DIHE)=13.294 E(IMPR)=45.369 E(VDW )=63.932 E(ELEC)=98.981 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=5.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7141.745 E(kin)=12659.741 temperature=455.015 | | Etotal =-19801.486 grad(E)=33.990 E(BOND)=4119.570 E(ANGL)=3386.156 | | E(DIHE)=3917.304 E(IMPR)=445.032 E(VDW )=1091.158 E(ELEC)=-32866.655 | | E(HARM)=0.000 E(CDIH)=29.795 E(NCS )=0.000 E(NOE )=76.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7136.509 E(kin)=12527.116 temperature=450.249 | | Etotal =-19663.625 grad(E)=34.188 E(BOND)=4232.515 E(ANGL)=3343.459 | | E(DIHE)=3943.319 E(IMPR)=459.362 E(VDW )=1074.618 E(ELEC)=-32816.262 | | E(HARM)=0.000 E(CDIH)=28.786 E(NCS )=0.000 E(NOE )=70.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.257 E(kin)=60.692 temperature=2.181 | | Etotal =63.624 grad(E)=0.237 E(BOND)=64.814 E(ANGL)=45.690 | | E(DIHE)=17.232 E(IMPR)=13.878 E(VDW )=30.785 E(ELEC)=64.545 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=6.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7071.288 E(kin)=12563.506 temperature=451.557 | | Etotal =-19634.793 grad(E)=34.210 E(BOND)=4239.517 E(ANGL)=3365.227 | | E(DIHE)=3940.050 E(IMPR)=479.173 E(VDW )=1124.978 E(ELEC)=-32884.790 | | E(HARM)=0.000 E(CDIH)=27.127 E(NCS )=0.000 E(NOE )=73.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.964 E(kin)=109.238 temperature=3.926 | | Etotal =127.851 grad(E)=0.319 E(BOND)=73.321 E(ANGL)=66.132 | | E(DIHE)=15.733 E(IMPR)=38.961 E(VDW )=71.089 E(ELEC)=108.064 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=6.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7328.262 E(kin)=12521.479 temperature=450.046 | | Etotal =-19849.742 grad(E)=33.791 E(BOND)=4154.792 E(ANGL)=3339.797 | | E(DIHE)=3924.993 E(IMPR)=496.815 E(VDW )=1015.879 E(ELEC)=-32867.819 | | E(HARM)=0.000 E(CDIH)=23.123 E(NCS )=0.000 E(NOE )=62.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7349.820 E(kin)=12540.214 temperature=450.719 | | Etotal =-19890.034 grad(E)=34.030 E(BOND)=4209.529 E(ANGL)=3363.118 | | E(DIHE)=3920.294 E(IMPR)=467.786 E(VDW )=1058.080 E(ELEC)=-33005.945 | | E(HARM)=0.000 E(CDIH)=27.003 E(NCS )=0.000 E(NOE )=70.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.128 E(kin)=67.780 temperature=2.436 | | Etotal =67.513 grad(E)=0.196 E(BOND)=58.128 E(ANGL)=47.397 | | E(DIHE)=5.100 E(IMPR)=17.639 E(VDW )=38.872 E(ELEC)=51.375 | | E(HARM)=0.000 E(CDIH)=4.485 E(NCS )=0.000 E(NOE )=5.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7164.132 E(kin)=12555.742 temperature=451.278 | | Etotal =-19719.873 grad(E)=34.150 E(BOND)=4229.521 E(ANGL)=3364.524 | | E(DIHE)=3933.465 E(IMPR)=475.377 E(VDW )=1102.679 E(ELEC)=-32925.175 | | E(HARM)=0.000 E(CDIH)=27.086 E(NCS )=0.000 E(NOE )=72.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.401 E(kin)=98.016 temperature=3.523 | | Etotal =163.994 grad(E)=0.297 E(BOND)=70.073 E(ANGL)=60.543 | | E(DIHE)=16.138 E(IMPR)=33.830 E(VDW )=69.766 E(ELEC)=109.210 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=6.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1191778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7125.464 E(kin)=12646.351 temperature=454.534 | | Etotal =-19771.815 grad(E)=33.886 E(BOND)=4167.187 E(ANGL)=3276.779 | | E(DIHE)=3900.865 E(IMPR)=485.636 E(VDW )=1229.484 E(ELEC)=-32925.536 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=78.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7203.835 E(kin)=12497.946 temperature=449.200 | | Etotal =-19701.782 grad(E)=34.119 E(BOND)=4225.597 E(ANGL)=3363.327 | | E(DIHE)=3916.140 E(IMPR)=488.581 E(VDW )=1073.084 E(ELEC)=-32858.196 | | E(HARM)=0.000 E(CDIH)=22.903 E(NCS )=0.000 E(NOE )=66.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.998 E(kin)=63.781 temperature=2.292 | | Etotal =70.816 grad(E)=0.129 E(BOND)=58.218 E(ANGL)=52.025 | | E(DIHE)=12.730 E(IMPR)=17.081 E(VDW )=77.133 E(ELEC)=51.105 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7174.058 E(kin)=12541.293 temperature=450.758 | | Etotal =-19715.351 grad(E)=34.142 E(BOND)=4228.540 E(ANGL)=3364.225 | | E(DIHE)=3929.134 E(IMPR)=478.678 E(VDW )=1095.280 E(ELEC)=-32908.430 | | E(HARM)=0.000 E(CDIH)=26.040 E(NCS )=0.000 E(NOE )=71.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.003 E(kin)=94.068 temperature=3.381 | | Etotal =146.579 grad(E)=0.265 E(BOND)=67.326 E(ANGL)=58.532 | | E(DIHE)=17.091 E(IMPR)=31.048 E(VDW )=72.815 E(ELEC)=102.173 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=7.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.04102 -0.01986 0.01958 ang. mom. [amu A/ps] : -64035.12538 18632.31338 77496.72233 kin. ener. [Kcal/mol] : 1.37238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7856.498 E(kin)=11706.613 temperature=420.758 | | Etotal =-19563.111 grad(E)=33.568 E(BOND)=4096.841 E(ANGL)=3361.575 | | E(DIHE)=3900.865 E(IMPR)=679.890 E(VDW )=1229.484 E(ELEC)=-32925.536 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=78.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1190190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8369.447 E(kin)=11820.320 temperature=424.845 | | Etotal =-20189.767 grad(E)=32.502 E(BOND)=3905.239 E(ANGL)=3188.347 | | E(DIHE)=3903.018 E(IMPR)=524.304 E(VDW )=1105.260 E(ELEC)=-32927.459 | | E(HARM)=0.000 E(CDIH)=23.868 E(NCS )=0.000 E(NOE )=87.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8249.285 E(kin)=11887.336 temperature=427.254 | | Etotal =-20136.621 grad(E)=32.660 E(BOND)=3994.536 E(ANGL)=3192.920 | | E(DIHE)=3907.766 E(IMPR)=553.838 E(VDW )=1151.069 E(ELEC)=-33027.859 | | E(HARM)=0.000 E(CDIH)=22.302 E(NCS )=0.000 E(NOE )=68.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.316 E(kin)=96.099 temperature=3.454 | | Etotal =167.869 grad(E)=0.272 E(BOND)=59.158 E(ANGL)=45.072 | | E(DIHE)=9.680 E(IMPR)=33.543 E(VDW )=56.130 E(ELEC)=61.628 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=7.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1190701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8650.722 E(kin)=11841.152 temperature=425.594 | | Etotal =-20491.874 grad(E)=32.301 E(BOND)=3891.374 E(ANGL)=3191.535 | | E(DIHE)=3894.921 E(IMPR)=490.378 E(VDW )=1228.049 E(ELEC)=-33272.400 | | E(HARM)=0.000 E(CDIH)=17.634 E(NCS )=0.000 E(NOE )=66.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8461.691 E(kin)=11859.950 temperature=426.269 | | Etotal =-20321.640 grad(E)=32.503 E(BOND)=3972.458 E(ANGL)=3147.375 | | E(DIHE)=3907.590 E(IMPR)=514.165 E(VDW )=1146.385 E(ELEC)=-33115.476 | | E(HARM)=0.000 E(CDIH)=25.368 E(NCS )=0.000 E(NOE )=80.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.971 E(kin)=38.749 temperature=1.393 | | Etotal =111.848 grad(E)=0.110 E(BOND)=46.190 E(ANGL)=41.736 | | E(DIHE)=9.029 E(IMPR)=19.218 E(VDW )=39.007 E(ELEC)=118.042 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=6.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8355.488 E(kin)=11873.643 temperature=426.762 | | Etotal =-20229.130 grad(E)=32.582 E(BOND)=3983.497 E(ANGL)=3170.148 | | E(DIHE)=3907.678 E(IMPR)=534.001 E(VDW )=1148.727 E(ELEC)=-33071.668 | | E(HARM)=0.000 E(CDIH)=23.835 E(NCS )=0.000 E(NOE )=74.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.074 E(kin)=74.537 temperature=2.679 | | Etotal =170.009 grad(E)=0.222 E(BOND)=54.207 E(ANGL)=49.044 | | E(DIHE)=9.360 E(IMPR)=33.774 E(VDW )=48.389 E(ELEC)=103.851 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=9.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1191842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8617.246 E(kin)=11820.061 temperature=424.836 | | Etotal =-20437.307 grad(E)=32.464 E(BOND)=3917.821 E(ANGL)=3110.184 | | E(DIHE)=3933.327 E(IMPR)=524.955 E(VDW )=1044.471 E(ELEC)=-33062.006 | | E(HARM)=0.000 E(CDIH)=17.123 E(NCS )=0.000 E(NOE )=76.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8653.437 E(kin)=11820.879 temperature=424.865 | | Etotal =-20474.316 grad(E)=32.376 E(BOND)=3941.137 E(ANGL)=3100.809 | | E(DIHE)=3892.295 E(IMPR)=500.555 E(VDW )=1139.595 E(ELEC)=-33139.201 | | E(HARM)=0.000 E(CDIH)=22.312 E(NCS )=0.000 E(NOE )=68.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.060 E(kin)=40.604 temperature=1.459 | | Etotal =45.107 grad(E)=0.121 E(BOND)=46.539 E(ANGL)=35.395 | | E(DIHE)=13.599 E(IMPR)=12.855 E(VDW )=44.636 E(ELEC)=59.656 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=6.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8454.804 E(kin)=11856.055 temperature=426.129 | | Etotal =-20310.859 grad(E)=32.513 E(BOND)=3969.377 E(ANGL)=3147.035 | | E(DIHE)=3902.550 E(IMPR)=522.853 E(VDW )=1145.683 E(ELEC)=-33094.179 | | E(HARM)=0.000 E(CDIH)=23.327 E(NCS )=0.000 E(NOE )=72.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.497 E(kin)=69.800 temperature=2.509 | | Etotal =182.499 grad(E)=0.217 E(BOND)=55.494 E(ANGL)=55.583 | | E(DIHE)=13.139 E(IMPR)=32.621 E(VDW )=47.368 E(ELEC)=96.901 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=9.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1192624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8582.111 E(kin)=11794.255 temperature=423.908 | | Etotal =-20376.366 grad(E)=32.621 E(BOND)=3990.977 E(ANGL)=3117.445 | | E(DIHE)=3893.232 E(IMPR)=517.841 E(VDW )=1073.664 E(ELEC)=-33061.570 | | E(HARM)=0.000 E(CDIH)=26.949 E(NCS )=0.000 E(NOE )=65.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8605.999 E(kin)=11820.556 temperature=424.854 | | Etotal =-20426.556 grad(E)=32.400 E(BOND)=3949.966 E(ANGL)=3097.485 | | E(DIHE)=3919.265 E(IMPR)=517.934 E(VDW )=1058.710 E(ELEC)=-33070.033 | | E(HARM)=0.000 E(CDIH)=21.505 E(NCS )=0.000 E(NOE )=78.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.210 E(kin)=44.327 temperature=1.593 | | Etotal =47.127 grad(E)=0.161 E(BOND)=41.188 E(ANGL)=31.302 | | E(DIHE)=16.435 E(IMPR)=12.527 E(VDW )=14.165 E(ELEC)=36.821 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8492.603 E(kin)=11847.180 temperature=425.810 | | Etotal =-20339.783 grad(E)=32.485 E(BOND)=3964.524 E(ANGL)=3134.647 | | E(DIHE)=3906.729 E(IMPR)=521.623 E(VDW )=1123.940 E(ELEC)=-33088.142 | | E(HARM)=0.000 E(CDIH)=22.872 E(NCS )=0.000 E(NOE )=74.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.332 E(kin)=66.194 temperature=2.379 | | Etotal =167.465 grad(E)=0.210 E(BOND)=52.957 E(ANGL)=54.977 | | E(DIHE)=15.792 E(IMPR)=29.015 E(VDW )=56.136 E(ELEC)=86.549 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=8.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.05959 0.06564 -0.01400 ang. mom. [amu A/ps] : 126109.41487 199365.28941 52086.83840 kin. ener. [Kcal/mol] : 4.49272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9201.104 E(kin)=10950.386 temperature=393.578 | | Etotal =-20151.490 grad(E)=32.377 E(BOND)=3925.415 E(ANGL)=3200.746 | | E(DIHE)=3893.232 E(IMPR)=724.978 E(VDW )=1073.664 E(ELEC)=-33061.570 | | E(HARM)=0.000 E(CDIH)=26.949 E(NCS )=0.000 E(NOE )=65.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9957.687 E(kin)=11154.404 temperature=400.911 | | Etotal =-21112.091 grad(E)=31.411 E(BOND)=3761.275 E(ANGL)=2953.415 | | E(DIHE)=3891.519 E(IMPR)=522.358 E(VDW )=1258.856 E(ELEC)=-33598.556 | | E(HARM)=0.000 E(CDIH)=19.700 E(NCS )=0.000 E(NOE )=79.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9643.919 E(kin)=11224.659 temperature=403.436 | | Etotal =-20868.578 grad(E)=31.473 E(BOND)=3810.098 E(ANGL)=2916.300 | | E(DIHE)=3907.003 E(IMPR)=566.802 E(VDW )=1087.252 E(ELEC)=-33257.095 | | E(HARM)=0.000 E(CDIH)=21.656 E(NCS )=0.000 E(NOE )=79.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=256.537 E(kin)=76.015 temperature=2.732 | | Etotal =235.537 grad(E)=0.336 E(BOND)=54.056 E(ANGL)=59.602 | | E(DIHE)=12.196 E(IMPR)=50.524 E(VDW )=79.895 E(ELEC)=169.856 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=9.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10200.171 E(kin)=11107.129 temperature=399.212 | | Etotal =-21307.301 grad(E)=31.181 E(BOND)=3791.831 E(ANGL)=2875.741 | | E(DIHE)=3897.448 E(IMPR)=476.684 E(VDW )=1200.150 E(ELEC)=-33653.871 | | E(HARM)=0.000 E(CDIH)=25.721 E(NCS )=0.000 E(NOE )=78.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10088.899 E(kin)=11157.323 temperature=401.016 | | Etotal =-21246.221 grad(E)=31.171 E(BOND)=3760.047 E(ANGL)=2887.762 | | E(DIHE)=3899.685 E(IMPR)=500.764 E(VDW )=1227.140 E(ELEC)=-33623.153 | | E(HARM)=0.000 E(CDIH)=25.568 E(NCS )=0.000 E(NOE )=75.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.270 E(kin)=59.510 temperature=2.139 | | Etotal =97.394 grad(E)=0.166 E(BOND)=53.156 E(ANGL)=46.651 | | E(DIHE)=11.563 E(IMPR)=17.952 E(VDW )=20.382 E(ELEC)=59.169 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=4.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9866.409 E(kin)=11190.991 temperature=402.226 | | Etotal =-21057.400 grad(E)=31.322 E(BOND)=3785.073 E(ANGL)=2902.031 | | E(DIHE)=3903.344 E(IMPR)=533.783 E(VDW )=1157.196 E(ELEC)=-33440.124 | | E(HARM)=0.000 E(CDIH)=23.612 E(NCS )=0.000 E(NOE )=77.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=293.186 E(kin)=76.114 temperature=2.736 | | Etotal =261.027 grad(E)=0.305 E(BOND)=59.161 E(ANGL)=55.389 | | E(DIHE)=12.434 E(IMPR)=50.277 E(VDW )=91.058 E(ELEC)=222.880 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=7.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1194218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10214.766 E(kin)=11231.894 temperature=403.696 | | Etotal =-21446.659 grad(E)=30.702 E(BOND)=3659.773 E(ANGL)=2828.358 | | E(DIHE)=3931.124 E(IMPR)=554.484 E(VDW )=1119.885 E(ELEC)=-33624.464 | | E(HARM)=0.000 E(CDIH)=21.051 E(NCS )=0.000 E(NOE )=63.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10198.606 E(kin)=11133.062 temperature=400.144 | | Etotal =-21331.669 grad(E)=31.090 E(BOND)=3740.452 E(ANGL)=2871.860 | | E(DIHE)=3898.847 E(IMPR)=493.604 E(VDW )=1204.781 E(ELEC)=-33641.461 | | E(HARM)=0.000 E(CDIH)=26.062 E(NCS )=0.000 E(NOE )=74.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.199 E(kin)=51.483 temperature=1.850 | | Etotal =54.037 grad(E)=0.186 E(BOND)=48.185 E(ANGL)=49.833 | | E(DIHE)=14.459 E(IMPR)=23.152 E(VDW )=37.488 E(ELEC)=47.010 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9977.141 E(kin)=11171.681 temperature=401.532 | | Etotal =-21148.823 grad(E)=31.245 E(BOND)=3770.199 E(ANGL)=2891.974 | | E(DIHE)=3901.845 E(IMPR)=520.390 E(VDW )=1173.057 E(ELEC)=-33507.236 | | E(HARM)=0.000 E(CDIH)=24.429 E(NCS )=0.000 E(NOE )=76.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=286.272 E(kin)=74.105 temperature=2.663 | | Etotal =251.223 grad(E)=0.292 E(BOND)=59.580 E(ANGL)=55.456 | | E(DIHE)=13.314 E(IMPR)=47.144 E(VDW )=80.618 E(ELEC)=207.031 | | E(HARM)=0.000 E(CDIH)=5.125 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1197755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10150.526 E(kin)=11080.208 temperature=398.244 | | Etotal =-21230.734 grad(E)=31.263 E(BOND)=3759.914 E(ANGL)=2865.061 | | E(DIHE)=3927.241 E(IMPR)=523.421 E(VDW )=1222.274 E(ELEC)=-33617.548 | | E(HARM)=0.000 E(CDIH)=16.434 E(NCS )=0.000 E(NOE )=72.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10237.657 E(kin)=11118.505 temperature=399.620 | | Etotal =-21356.162 grad(E)=31.066 E(BOND)=3738.935 E(ANGL)=2873.125 | | E(DIHE)=3929.855 E(IMPR)=531.708 E(VDW )=1245.714 E(ELEC)=-33764.065 | | E(HARM)=0.000 E(CDIH)=24.581 E(NCS )=0.000 E(NOE )=63.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.661 E(kin)=58.762 temperature=2.112 | | Etotal =75.613 grad(E)=0.134 E(BOND)=50.386 E(ANGL)=40.334 | | E(DIHE)=13.796 E(IMPR)=14.861 E(VDW )=50.069 E(ELEC)=64.346 | | E(HARM)=0.000 E(CDIH)=5.925 E(NCS )=0.000 E(NOE )=8.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10042.270 E(kin)=11158.387 temperature=401.054 | | Etotal =-21200.658 grad(E)=31.200 E(BOND)=3762.383 E(ANGL)=2887.261 | | E(DIHE)=3908.848 E(IMPR)=523.219 E(VDW )=1191.222 E(ELEC)=-33571.444 | | E(HARM)=0.000 E(CDIH)=24.467 E(NCS )=0.000 E(NOE )=73.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=273.210 E(kin)=74.243 temperature=2.668 | | Etotal =238.379 grad(E)=0.273 E(BOND)=58.994 E(ANGL)=52.724 | | E(DIHE)=18.101 E(IMPR)=41.787 E(VDW )=80.567 E(ELEC)=213.422 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=9.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00522 -0.02585 -0.05466 ang. mom. [amu A/ps] :-540149.97584 335387.97805 64626.67534 kin. ener. [Kcal/mol] : 2.05406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10433.799 E(kin)=10570.321 temperature=379.918 | | Etotal =-21004.120 grad(E)=31.116 E(BOND)=3700.125 E(ANGL)=2942.096 | | E(DIHE)=3927.241 E(IMPR)=732.790 E(VDW )=1222.274 E(ELEC)=-33617.548 | | E(HARM)=0.000 E(CDIH)=16.434 E(NCS )=0.000 E(NOE )=72.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11567.930 E(kin)=10556.045 temperature=379.405 | | Etotal =-22123.976 grad(E)=29.887 E(BOND)=3438.358 E(ANGL)=2660.919 | | E(DIHE)=3928.969 E(IMPR)=520.970 E(VDW )=1226.474 E(ELEC)=-33994.783 | | E(HARM)=0.000 E(CDIH)=16.427 E(NCS )=0.000 E(NOE )=78.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11089.859 E(kin)=10571.449 temperature=379.958 | | Etotal =-21661.307 grad(E)=30.325 E(BOND)=3581.190 E(ANGL)=2781.338 | | E(DIHE)=3919.902 E(IMPR)=579.622 E(VDW )=1241.538 E(ELEC)=-33858.593 | | E(HARM)=0.000 E(CDIH)=23.869 E(NCS )=0.000 E(NOE )=69.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=334.315 E(kin)=60.353 temperature=2.169 | | Etotal =302.268 grad(E)=0.283 E(BOND)=61.885 E(ANGL)=75.604 | | E(DIHE)=14.165 E(IMPR)=52.064 E(VDW )=37.071 E(ELEC)=117.253 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=6.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1198273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11752.473 E(kin)=10478.361 temperature=376.612 | | Etotal =-22230.833 grad(E)=29.686 E(BOND)=3545.120 E(ANGL)=2630.431 | | E(DIHE)=3905.472 E(IMPR)=521.293 E(VDW )=1393.594 E(ELEC)=-34323.277 | | E(HARM)=0.000 E(CDIH)=20.904 E(NCS )=0.000 E(NOE )=75.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11697.384 E(kin)=10453.575 temperature=375.722 | | Etotal =-22150.960 grad(E)=29.913 E(BOND)=3522.475 E(ANGL)=2713.749 | | E(DIHE)=3893.574 E(IMPR)=490.869 E(VDW )=1376.329 E(ELEC)=-34249.167 | | E(HARM)=0.000 E(CDIH)=24.073 E(NCS )=0.000 E(NOE )=77.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.169 E(kin)=62.346 temperature=2.241 | | Etotal =64.450 grad(E)=0.277 E(BOND)=50.739 E(ANGL)=43.453 | | E(DIHE)=10.219 E(IMPR)=14.102 E(VDW )=71.734 E(ELEC)=86.343 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=4.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11393.621 E(kin)=10512.512 temperature=377.840 | | Etotal =-21906.133 grad(E)=30.119 E(BOND)=3551.832 E(ANGL)=2747.544 | | E(DIHE)=3906.738 E(IMPR)=535.245 E(VDW )=1308.934 E(ELEC)=-34053.880 | | E(HARM)=0.000 E(CDIH)=23.971 E(NCS )=0.000 E(NOE )=73.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=385.956 E(kin)=85.078 temperature=3.058 | | Etotal =328.176 grad(E)=0.348 E(BOND)=63.749 E(ANGL)=70.315 | | E(DIHE)=18.051 E(IMPR)=58.516 E(VDW )=88.330 E(ELEC)=220.768 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1199081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11840.770 E(kin)=10484.922 temperature=376.848 | | Etotal =-22325.693 grad(E)=29.510 E(BOND)=3473.489 E(ANGL)=2660.295 | | E(DIHE)=3902.201 E(IMPR)=495.878 E(VDW )=1427.117 E(ELEC)=-34374.471 | | E(HARM)=0.000 E(CDIH)=20.856 E(NCS )=0.000 E(NOE )=68.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11838.845 E(kin)=10444.090 temperature=375.381 | | Etotal =-22282.935 grad(E)=29.821 E(BOND)=3515.395 E(ANGL)=2685.320 | | E(DIHE)=3897.048 E(IMPR)=508.448 E(VDW )=1347.566 E(ELEC)=-34331.637 | | E(HARM)=0.000 E(CDIH)=25.557 E(NCS )=0.000 E(NOE )=69.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.354 E(kin)=61.401 temperature=2.207 | | Etotal =59.938 grad(E)=0.268 E(BOND)=43.911 E(ANGL)=45.856 | | E(DIHE)=9.586 E(IMPR)=13.456 E(VDW )=33.681 E(ELEC)=39.708 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=6.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11542.029 E(kin)=10489.705 temperature=377.020 | | Etotal =-22031.734 grad(E)=30.020 E(BOND)=3539.686 E(ANGL)=2726.803 | | E(DIHE)=3903.508 E(IMPR)=526.313 E(VDW )=1321.811 E(ELEC)=-34146.466 | | E(HARM)=0.000 E(CDIH)=24.500 E(NCS )=0.000 E(NOE )=72.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=379.087 E(kin)=84.395 temperature=3.033 | | Etotal =323.339 grad(E)=0.353 E(BOND)=60.391 E(ANGL)=69.695 | | E(DIHE)=16.393 E(IMPR)=50.026 E(VDW )=76.885 E(ELEC)=223.969 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11908.796 E(kin)=10361.401 temperature=372.409 | | Etotal =-22270.197 grad(E)=29.992 E(BOND)=3554.330 E(ANGL)=2730.486 | | E(DIHE)=3898.464 E(IMPR)=509.744 E(VDW )=1363.094 E(ELEC)=-34411.352 | | E(HARM)=0.000 E(CDIH)=25.254 E(NCS )=0.000 E(NOE )=59.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11851.989 E(kin)=10441.256 temperature=375.279 | | Etotal =-22293.245 grad(E)=29.802 E(BOND)=3510.490 E(ANGL)=2693.939 | | E(DIHE)=3908.320 E(IMPR)=504.654 E(VDW )=1395.194 E(ELEC)=-34391.040 | | E(HARM)=0.000 E(CDIH)=22.845 E(NCS )=0.000 E(NOE )=62.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.547 E(kin)=55.279 temperature=1.987 | | Etotal =73.179 grad(E)=0.274 E(BOND)=34.468 E(ANGL)=42.181 | | E(DIHE)=6.239 E(IMPR)=8.802 E(VDW )=73.334 E(ELEC)=50.045 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=7.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11619.519 E(kin)=10477.593 temperature=376.585 | | Etotal =-22097.112 grad(E)=29.965 E(BOND)=3532.387 E(ANGL)=2718.587 | | E(DIHE)=3904.711 E(IMPR)=520.898 E(VDW )=1340.157 E(ELEC)=-34207.609 | | E(HARM)=0.000 E(CDIH)=24.086 E(NCS )=0.000 E(NOE )=69.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=355.405 E(kin)=80.907 temperature=2.908 | | Etotal =304.258 grad(E)=0.348 E(BOND)=56.499 E(ANGL)=65.501 | | E(DIHE)=14.684 E(IMPR)=44.546 E(VDW )=82.387 E(ELEC)=222.404 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.04042 0.05332 -0.03429 ang. mom. [amu A/ps] : -22575.32874 173137.42679 382237.70287 kin. ener. [Kcal/mol] : 3.15261 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12213.787 E(kin)=9832.656 temperature=353.405 | | Etotal =-22046.443 grad(E)=29.939 E(BOND)=3501.063 E(ANGL)=2803.610 | | E(DIHE)=3898.464 E(IMPR)=713.641 E(VDW )=1363.094 E(ELEC)=-34411.352 | | E(HARM)=0.000 E(CDIH)=25.254 E(NCS )=0.000 E(NOE )=59.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13126.215 E(kin)=9777.821 temperature=351.434 | | Etotal =-22904.035 grad(E)=29.124 E(BOND)=3364.552 E(ANGL)=2563.100 | | E(DIHE)=3899.433 E(IMPR)=488.562 E(VDW )=1344.165 E(ELEC)=-34671.758 | | E(HARM)=0.000 E(CDIH)=24.893 E(NCS )=0.000 E(NOE )=83.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12818.650 E(kin)=9849.228 temperature=354.000 | | Etotal =-22667.877 grad(E)=29.244 E(BOND)=3407.069 E(ANGL)=2595.132 | | E(DIHE)=3907.273 E(IMPR)=534.083 E(VDW )=1305.735 E(ELEC)=-34509.150 | | E(HARM)=0.000 E(CDIH)=22.145 E(NCS )=0.000 E(NOE )=69.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=270.696 E(kin)=76.663 temperature=2.755 | | Etotal =212.317 grad(E)=0.258 E(BOND)=54.345 E(ANGL)=56.284 | | E(DIHE)=10.702 E(IMPR)=38.453 E(VDW )=45.223 E(ELEC)=115.945 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=6.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13267.107 E(kin)=9836.877 temperature=353.556 | | Etotal =-23103.984 grad(E)=28.606 E(BOND)=3346.916 E(ANGL)=2443.111 | | E(DIHE)=3892.255 E(IMPR)=490.285 E(VDW )=1416.352 E(ELEC)=-34802.376 | | E(HARM)=0.000 E(CDIH)=33.166 E(NCS )=0.000 E(NOE )=76.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13225.100 E(kin)=9754.917 temperature=350.611 | | Etotal =-22980.018 grad(E)=28.960 E(BOND)=3366.021 E(ANGL)=2539.451 | | E(DIHE)=3885.375 E(IMPR)=497.771 E(VDW )=1374.329 E(ELEC)=-34740.840 | | E(HARM)=0.000 E(CDIH)=22.949 E(NCS )=0.000 E(NOE )=74.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.053 E(kin)=54.535 temperature=1.960 | | Etotal =62.512 grad(E)=0.251 E(BOND)=40.587 E(ANGL)=43.689 | | E(DIHE)=9.003 E(IMPR)=15.789 E(VDW )=59.648 E(ELEC)=67.300 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=3.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13021.875 E(kin)=9802.073 temperature=352.305 | | Etotal =-22823.947 grad(E)=29.102 E(BOND)=3386.545 E(ANGL)=2567.291 | | E(DIHE)=3896.324 E(IMPR)=515.927 E(VDW )=1340.032 E(ELEC)=-34624.995 | | E(HARM)=0.000 E(CDIH)=22.547 E(NCS )=0.000 E(NOE )=72.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=280.608 E(kin)=81.543 temperature=2.931 | | Etotal =221.023 grad(E)=0.291 E(BOND)=52.169 E(ANGL)=57.562 | | E(DIHE)=14.754 E(IMPR)=34.549 E(VDW )=63.070 E(ELEC)=149.688 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=6.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1203577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13462.463 E(kin)=9745.893 temperature=350.286 | | Etotal =-23208.356 grad(E)=28.777 E(BOND)=3413.415 E(ANGL)=2439.214 | | E(DIHE)=3889.086 E(IMPR)=525.467 E(VDW )=1455.310 E(ELEC)=-35006.961 | | E(HARM)=0.000 E(CDIH)=13.836 E(NCS )=0.000 E(NOE )=62.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13382.132 E(kin)=9760.910 temperature=350.826 | | Etotal =-23143.042 grad(E)=28.855 E(BOND)=3354.629 E(ANGL)=2518.793 | | E(DIHE)=3883.485 E(IMPR)=498.112 E(VDW )=1382.697 E(ELEC)=-34864.934 | | E(HARM)=0.000 E(CDIH)=22.197 E(NCS )=0.000 E(NOE )=61.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.528 E(kin)=42.345 temperature=1.522 | | Etotal =76.807 grad(E)=0.155 E(BOND)=44.710 E(ANGL)=37.261 | | E(DIHE)=7.853 E(IMPR)=19.400 E(VDW )=31.229 E(ELEC)=53.464 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=3.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13141.961 E(kin)=9788.352 temperature=351.812 | | Etotal =-22930.312 grad(E)=29.020 E(BOND)=3375.906 E(ANGL)=2551.125 | | E(DIHE)=3892.044 E(IMPR)=509.989 E(VDW )=1354.254 E(ELEC)=-34704.974 | | E(HARM)=0.000 E(CDIH)=22.431 E(NCS )=0.000 E(NOE )=68.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=288.085 E(kin)=73.533 temperature=2.643 | | Etotal =239.083 grad(E)=0.280 E(BOND)=52.030 E(ANGL)=56.519 | | E(DIHE)=14.224 E(IMPR)=31.492 E(VDW )=58.150 E(ELEC)=169.363 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=7.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1206693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13456.540 E(kin)=9764.289 temperature=350.947 | | Etotal =-23220.829 grad(E)=28.802 E(BOND)=3403.730 E(ANGL)=2541.095 | | E(DIHE)=3913.496 E(IMPR)=482.396 E(VDW )=1461.745 E(ELEC)=-35102.871 | | E(HARM)=0.000 E(CDIH)=21.211 E(NCS )=0.000 E(NOE )=58.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13436.522 E(kin)=9738.053 temperature=350.004 | | Etotal =-23174.575 grad(E)=28.819 E(BOND)=3357.799 E(ANGL)=2506.801 | | E(DIHE)=3891.435 E(IMPR)=506.745 E(VDW )=1447.561 E(ELEC)=-34977.964 | | E(HARM)=0.000 E(CDIH)=22.519 E(NCS )=0.000 E(NOE )=70.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.244 E(kin)=45.601 temperature=1.639 | | Etotal =49.873 grad(E)=0.158 E(BOND)=33.480 E(ANGL)=30.140 | | E(DIHE)=13.178 E(IMPR)=15.127 E(VDW )=53.413 E(ELEC)=71.424 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=5.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13215.601 E(kin)=9775.777 temperature=351.360 | | Etotal =-22991.378 grad(E)=28.969 E(BOND)=3371.379 E(ANGL)=2540.044 | | E(DIHE)=3891.892 E(IMPR)=509.178 E(VDW )=1377.581 E(ELEC)=-34773.222 | | E(HARM)=0.000 E(CDIH)=22.453 E(NCS )=0.000 E(NOE )=69.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=280.510 E(kin)=71.060 temperature=2.554 | | Etotal =233.837 grad(E)=0.269 E(BOND)=48.703 E(ANGL)=54.693 | | E(DIHE)=13.972 E(IMPR)=28.337 E(VDW )=69.870 E(ELEC)=191.733 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=6.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00598 0.00018 0.01218 ang. mom. [amu A/ps] :-175000.85464 49796.29084 319893.43301 kin. ener. [Kcal/mol] : 0.10266 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14003.735 E(kin)=9004.723 temperature=323.647 | | Etotal =-23008.458 grad(E)=28.827 E(BOND)=3353.210 E(ANGL)=2611.027 | | E(DIHE)=3913.496 E(IMPR)=675.354 E(VDW )=1461.745 E(ELEC)=-35102.871 | | E(HARM)=0.000 E(CDIH)=21.211 E(NCS )=0.000 E(NOE )=58.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14825.754 E(kin)=9061.942 temperature=325.704 | | Etotal =-23887.697 grad(E)=28.023 E(BOND)=3194.422 E(ANGL)=2383.802 | | E(DIHE)=3906.934 E(IMPR)=494.105 E(VDW )=1611.808 E(ELEC)=-35564.836 | | E(HARM)=0.000 E(CDIH)=20.766 E(NCS )=0.000 E(NOE )=65.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14477.705 E(kin)=9143.653 temperature=328.640 | | Etotal =-23621.358 grad(E)=28.223 E(BOND)=3240.749 E(ANGL)=2435.664 | | E(DIHE)=3906.071 E(IMPR)=531.729 E(VDW )=1523.852 E(ELEC)=-35349.076 | | E(HARM)=0.000 E(CDIH)=22.782 E(NCS )=0.000 E(NOE )=66.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=260.666 E(kin)=50.630 temperature=1.820 | | Etotal =233.229 grad(E)=0.192 E(BOND)=43.486 E(ANGL)=62.758 | | E(DIHE)=8.100 E(IMPR)=35.476 E(VDW )=36.170 E(ELEC)=157.090 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=3.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14882.781 E(kin)=8990.665 temperature=323.142 | | Etotal =-23873.446 grad(E)=27.958 E(BOND)=3219.763 E(ANGL)=2443.817 | | E(DIHE)=3899.667 E(IMPR)=451.376 E(VDW )=1473.639 E(ELEC)=-35452.282 | | E(HARM)=0.000 E(CDIH)=22.874 E(NCS )=0.000 E(NOE )=67.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14889.003 E(kin)=9047.273 temperature=325.176 | | Etotal =-23936.276 grad(E)=27.942 E(BOND)=3207.807 E(ANGL)=2391.651 | | E(DIHE)=3904.986 E(IMPR)=481.761 E(VDW )=1553.648 E(ELEC)=-35555.903 | | E(HARM)=0.000 E(CDIH)=20.768 E(NCS )=0.000 E(NOE )=59.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.114 E(kin)=41.500 temperature=1.492 | | Etotal =49.811 grad(E)=0.073 E(BOND)=39.896 E(ANGL)=31.931 | | E(DIHE)=5.999 E(IMPR)=14.435 E(VDW )=45.638 E(ELEC)=52.135 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14683.354 E(kin)=9095.463 temperature=326.908 | | Etotal =-23778.817 grad(E)=28.083 E(BOND)=3224.278 E(ANGL)=2413.658 | | E(DIHE)=3905.529 E(IMPR)=506.745 E(VDW )=1538.750 E(ELEC)=-35452.489 | | E(HARM)=0.000 E(CDIH)=21.775 E(NCS )=0.000 E(NOE )=62.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=277.542 E(kin)=66.821 temperature=2.402 | | Etotal =230.720 grad(E)=0.202 E(BOND)=44.862 E(ANGL)=54.436 | | E(DIHE)=7.148 E(IMPR)=36.846 E(VDW )=43.789 E(ELEC)=156.180 | | E(HARM)=0.000 E(CDIH)=3.850 E(NCS )=0.000 E(NOE )=5.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14901.723 E(kin)=9069.803 temperature=325.986 | | Etotal =-23971.525 grad(E)=27.912 E(BOND)=3202.648 E(ANGL)=2404.815 | | E(DIHE)=3904.391 E(IMPR)=456.265 E(VDW )=1492.334 E(ELEC)=-35513.696 | | E(HARM)=0.000 E(CDIH)=16.511 E(NCS )=0.000 E(NOE )=65.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14884.387 E(kin)=9047.242 temperature=325.175 | | Etotal =-23931.629 grad(E)=27.921 E(BOND)=3194.703 E(ANGL)=2411.530 | | E(DIHE)=3899.865 E(IMPR)=471.915 E(VDW )=1461.170 E(ELEC)=-35456.535 | | E(HARM)=0.000 E(CDIH)=20.052 E(NCS )=0.000 E(NOE )=65.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.533 E(kin)=48.655 temperature=1.749 | | Etotal =63.139 grad(E)=0.104 E(BOND)=46.824 E(ANGL)=31.025 | | E(DIHE)=7.820 E(IMPR)=12.530 E(VDW )=15.478 E(ELEC)=52.671 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=5.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14750.365 E(kin)=9079.389 temperature=326.331 | | Etotal =-23829.754 grad(E)=28.029 E(BOND)=3214.420 E(ANGL)=2412.949 | | E(DIHE)=3903.641 E(IMPR)=495.135 E(VDW )=1512.890 E(ELEC)=-35453.838 | | E(HARM)=0.000 E(CDIH)=21.201 E(NCS )=0.000 E(NOE )=63.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=247.033 E(kin)=65.441 temperature=2.352 | | Etotal =204.953 grad(E)=0.191 E(BOND)=47.613 E(ANGL)=47.931 | | E(DIHE)=7.847 E(IMPR)=35.029 E(VDW )=51.920 E(ELEC)=131.110 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=5.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15072.439 E(kin)=9068.178 temperature=325.928 | | Etotal =-24140.617 grad(E)=27.692 E(BOND)=3211.052 E(ANGL)=2360.687 | | E(DIHE)=3891.350 E(IMPR)=482.850 E(VDW )=1481.449 E(ELEC)=-35658.163 | | E(HARM)=0.000 E(CDIH)=21.098 E(NCS )=0.000 E(NOE )=69.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14973.768 E(kin)=9062.601 temperature=325.727 | | Etotal =-24036.369 grad(E)=27.860 E(BOND)=3201.959 E(ANGL)=2394.435 | | E(DIHE)=3908.927 E(IMPR)=478.416 E(VDW )=1539.156 E(ELEC)=-35642.083 | | E(HARM)=0.000 E(CDIH)=21.785 E(NCS )=0.000 E(NOE )=61.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.590 E(kin)=37.802 temperature=1.359 | | Etotal =64.007 grad(E)=0.133 E(BOND)=41.428 E(ANGL)=20.093 | | E(DIHE)=12.441 E(IMPR)=14.495 E(VDW )=26.508 E(ELEC)=63.246 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=3.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14806.216 E(kin)=9075.192 temperature=326.180 | | Etotal =-23881.408 grad(E)=27.987 E(BOND)=3211.304 E(ANGL)=2408.320 | | E(DIHE)=3904.962 E(IMPR)=490.955 E(VDW )=1519.456 E(ELEC)=-35500.899 | | E(HARM)=0.000 E(CDIH)=21.347 E(NCS )=0.000 E(NOE )=63.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=235.994 E(kin)=60.183 temperature=2.163 | | Etotal =201.328 grad(E)=0.193 E(BOND)=46.459 E(ANGL)=43.454 | | E(DIHE)=9.493 E(IMPR)=32.019 E(VDW )=48.237 E(ELEC)=143.306 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=5.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.02485 0.03722 0.04769 ang. mom. [amu A/ps] :-118341.28316 28267.21079-148287.16986 kin. ener. [Kcal/mol] : 2.38575 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15598.962 E(kin)=8334.542 temperature=299.559 | | Etotal =-23933.505 grad(E)=27.809 E(BOND)=3161.369 E(ANGL)=2428.891 | | E(DIHE)=3891.350 E(IMPR)=671.441 E(VDW )=1481.449 E(ELEC)=-35658.163 | | E(HARM)=0.000 E(CDIH)=21.098 E(NCS )=0.000 E(NOE )=69.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1214036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16395.341 E(kin)=8380.151 temperature=301.199 | | Etotal =-24775.492 grad(E)=26.834 E(BOND)=3003.448 E(ANGL)=2297.314 | | E(DIHE)=3893.751 E(IMPR)=473.430 E(VDW )=1561.403 E(ELEC)=-36092.172 | | E(HARM)=0.000 E(CDIH)=19.908 E(NCS )=0.000 E(NOE )=67.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16076.105 E(kin)=8445.560 temperature=303.550 | | Etotal =-24521.665 grad(E)=26.952 E(BOND)=3072.727 E(ANGL)=2279.370 | | E(DIHE)=3902.981 E(IMPR)=487.380 E(VDW )=1518.131 E(ELEC)=-35871.731 | | E(HARM)=0.000 E(CDIH)=20.761 E(NCS )=0.000 E(NOE )=68.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.009 E(kin)=61.287 temperature=2.203 | | Etotal =207.677 grad(E)=0.316 E(BOND)=47.559 E(ANGL)=49.080 | | E(DIHE)=10.443 E(IMPR)=45.193 E(VDW )=33.555 E(ELEC)=133.722 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=5.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1216813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16585.949 E(kin)=8402.210 temperature=301.992 | | Etotal =-24988.159 grad(E)=26.491 E(BOND)=3038.319 E(ANGL)=2162.029 | | E(DIHE)=3900.051 E(IMPR)=459.368 E(VDW )=1803.768 E(ELEC)=-36439.900 | | E(HARM)=0.000 E(CDIH)=26.631 E(NCS )=0.000 E(NOE )=61.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16527.868 E(kin)=8369.100 temperature=300.802 | | Etotal =-24896.969 grad(E)=26.610 E(BOND)=3028.814 E(ANGL)=2204.527 | | E(DIHE)=3901.301 E(IMPR)=452.678 E(VDW )=1680.994 E(ELEC)=-36243.266 | | E(HARM)=0.000 E(CDIH)=18.461 E(NCS )=0.000 E(NOE )=59.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.319 E(kin)=39.686 temperature=1.426 | | Etotal =50.482 grad(E)=0.199 E(BOND)=36.222 E(ANGL)=40.080 | | E(DIHE)=10.174 E(IMPR)=14.747 E(VDW )=99.780 E(ELEC)=121.098 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16301.987 E(kin)=8407.330 temperature=302.176 | | Etotal =-24709.317 grad(E)=26.781 E(BOND)=3050.770 E(ANGL)=2241.948 | | E(DIHE)=3902.141 E(IMPR)=470.029 E(VDW )=1599.562 E(ELEC)=-36057.498 | | E(HARM)=0.000 E(CDIH)=19.611 E(NCS )=0.000 E(NOE )=64.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=282.829 E(kin)=64.242 temperature=2.309 | | Etotal =240.940 grad(E)=0.315 E(BOND)=47.634 E(ANGL)=58.378 | | E(DIHE)=10.343 E(IMPR)=37.829 E(VDW )=110.327 E(ELEC)=225.350 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=7.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1221094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16786.261 E(kin)=8396.655 temperature=301.792 | | Etotal =-25182.916 grad(E)=26.329 E(BOND)=2970.614 E(ANGL)=2136.214 | | E(DIHE)=3905.054 E(IMPR)=473.690 E(VDW )=1751.387 E(ELEC)=-36507.692 | | E(HARM)=0.000 E(CDIH)=27.573 E(NCS )=0.000 E(NOE )=60.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16714.979 E(kin)=8370.772 temperature=300.862 | | Etotal =-25085.751 grad(E)=26.488 E(BOND)=3018.340 E(ANGL)=2169.193 | | E(DIHE)=3889.958 E(IMPR)=445.570 E(VDW )=1781.447 E(ELEC)=-36469.315 | | E(HARM)=0.000 E(CDIH)=20.865 E(NCS )=0.000 E(NOE )=58.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.781 E(kin)=40.600 temperature=1.459 | | Etotal =52.747 grad(E)=0.108 E(BOND)=37.779 E(ANGL)=28.237 | | E(DIHE)=10.846 E(IMPR)=14.224 E(VDW )=18.193 E(ELEC)=45.689 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16439.651 E(kin)=8395.144 temperature=301.738 | | Etotal =-24834.795 grad(E)=26.683 E(BOND)=3039.960 E(ANGL)=2217.697 | | E(DIHE)=3898.080 E(IMPR)=461.876 E(VDW )=1660.191 E(ELEC)=-36194.770 | | E(HARM)=0.000 E(CDIH)=20.029 E(NCS )=0.000 E(NOE )=62.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=303.520 E(kin)=59.982 temperature=2.156 | | Etotal =266.680 grad(E)=0.298 E(BOND)=47.140 E(ANGL)=60.943 | | E(DIHE)=11.980 E(IMPR)=33.977 E(VDW )=124.806 E(ELEC)=268.772 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=6.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1224006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1225237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16795.449 E(kin)=8354.715 temperature=300.285 | | Etotal =-25150.164 grad(E)=26.613 E(BOND)=2961.892 E(ANGL)=2211.095 | | E(DIHE)=3907.407 E(IMPR)=478.604 E(VDW )=1773.827 E(ELEC)=-36569.290 | | E(HARM)=0.000 E(CDIH)=18.918 E(NCS )=0.000 E(NOE )=67.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16825.397 E(kin)=8348.634 temperature=300.066 | | Etotal =-25174.030 grad(E)=26.369 E(BOND)=3004.774 E(ANGL)=2150.470 | | E(DIHE)=3907.943 E(IMPR)=461.089 E(VDW )=1775.686 E(ELEC)=-36558.670 | | E(HARM)=0.000 E(CDIH)=21.804 E(NCS )=0.000 E(NOE )=62.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.475 E(kin)=37.107 temperature=1.334 | | Etotal =37.274 grad(E)=0.134 E(BOND)=42.813 E(ANGL)=22.578 | | E(DIHE)=6.162 E(IMPR)=13.293 E(VDW )=22.756 E(ELEC)=30.204 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=3.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16536.088 E(kin)=8383.516 temperature=301.320 | | Etotal =-24919.604 grad(E)=26.605 E(BOND)=3031.164 E(ANGL)=2200.890 | | E(DIHE)=3900.546 E(IMPR)=461.679 E(VDW )=1689.064 E(ELEC)=-36285.745 | | E(HARM)=0.000 E(CDIH)=20.473 E(NCS )=0.000 E(NOE )=62.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=311.560 E(kin)=58.721 temperature=2.111 | | Etotal =274.342 grad(E)=0.299 E(BOND)=48.549 E(ANGL)=61.322 | | E(DIHE)=11.635 E(IMPR)=30.168 E(VDW )=119.637 E(ELEC)=281.489 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=5.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.01260 -0.00369 0.01908 ang. mom. [amu A/ps] : 71646.93741-365618.57303 111770.50681 kin. ener. [Kcal/mol] : 0.29908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17316.233 E(kin)=7657.122 temperature=275.212 | | Etotal =-24973.356 grad(E)=26.911 E(BOND)=2920.213 E(ANGL)=2278.502 | | E(DIHE)=3907.407 E(IMPR)=629.684 E(VDW )=1773.827 E(ELEC)=-36569.290 | | E(HARM)=0.000 E(CDIH)=18.918 E(NCS )=0.000 E(NOE )=67.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1227109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18149.737 E(kin)=7756.239 temperature=278.774 | | Etotal =-25905.976 grad(E)=25.479 E(BOND)=2850.697 E(ANGL)=2037.555 | | E(DIHE)=3899.932 E(IMPR)=442.812 E(VDW )=1798.375 E(ELEC)=-37019.691 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=70.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17832.158 E(kin)=7754.134 temperature=278.699 | | Etotal =-25586.292 grad(E)=26.026 E(BOND)=2920.631 E(ANGL)=2077.644 | | E(DIHE)=3907.907 E(IMPR)=460.752 E(VDW )=1732.219 E(ELEC)=-36774.783 | | E(HARM)=0.000 E(CDIH)=21.477 E(NCS )=0.000 E(NOE )=67.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=256.349 E(kin)=60.313 temperature=2.168 | | Etotal =218.874 grad(E)=0.286 E(BOND)=45.912 E(ANGL)=48.118 | | E(DIHE)=8.121 E(IMPR)=31.227 E(VDW )=46.496 E(ELEC)=150.077 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=3.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1226496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18380.135 E(kin)=7638.522 temperature=274.543 | | Etotal =-26018.656 grad(E)=25.358 E(BOND)=2842.250 E(ANGL)=2004.981 | | E(DIHE)=3911.751 E(IMPR)=411.687 E(VDW )=1852.794 E(ELEC)=-37118.857 | | E(HARM)=0.000 E(CDIH)=15.923 E(NCS )=0.000 E(NOE )=60.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18301.055 E(kin)=7676.057 temperature=275.892 | | Etotal =-25977.112 grad(E)=25.654 E(BOND)=2867.788 E(ANGL)=2025.843 | | E(DIHE)=3904.312 E(IMPR)=436.494 E(VDW )=1795.644 E(ELEC)=-37083.816 | | E(HARM)=0.000 E(CDIH)=18.330 E(NCS )=0.000 E(NOE )=58.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.383 E(kin)=47.296 temperature=1.700 | | Etotal =56.793 grad(E)=0.230 E(BOND)=35.955 E(ANGL)=34.347 | | E(DIHE)=6.555 E(IMPR)=14.403 E(VDW )=31.055 E(ELEC)=45.911 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=4.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18066.606 E(kin)=7715.096 temperature=277.295 | | Etotal =-25781.702 grad(E)=25.840 E(BOND)=2894.210 E(ANGL)=2051.744 | | E(DIHE)=3906.110 E(IMPR)=448.623 E(VDW )=1763.931 E(ELEC)=-36929.299 | | E(HARM)=0.000 E(CDIH)=19.903 E(NCS )=0.000 E(NOE )=63.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=298.927 E(kin)=66.793 temperature=2.401 | | Etotal =252.489 grad(E)=0.319 E(BOND)=48.974 E(ANGL)=49.177 | | E(DIHE)=7.595 E(IMPR)=27.174 E(VDW )=50.684 E(ELEC)=190.239 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=6.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1227015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18483.607 E(kin)=7715.136 temperature=277.297 | | Etotal =-26198.743 grad(E)=25.261 E(BOND)=2753.106 E(ANGL)=2028.254 | | E(DIHE)=3897.730 E(IMPR)=436.720 E(VDW )=1857.783 E(ELEC)=-37259.455 | | E(HARM)=0.000 E(CDIH)=19.123 E(NCS )=0.000 E(NOE )=67.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18402.984 E(kin)=7666.135 temperature=275.536 | | Etotal =-26069.119 grad(E)=25.553 E(BOND)=2869.744 E(ANGL)=2028.404 | | E(DIHE)=3896.386 E(IMPR)=424.164 E(VDW )=1869.124 E(ELEC)=-37234.787 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=60.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.198 E(kin)=41.322 temperature=1.485 | | Etotal =75.657 grad(E)=0.201 E(BOND)=37.597 E(ANGL)=33.383 | | E(DIHE)=8.123 E(IMPR)=11.293 E(VDW )=38.133 E(ELEC)=44.943 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=4.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18178.732 E(kin)=7698.775 temperature=276.709 | | Etotal =-25877.508 grad(E)=25.744 E(BOND)=2886.054 E(ANGL)=2043.964 | | E(DIHE)=3902.869 E(IMPR)=440.470 E(VDW )=1798.996 E(ELEC)=-37031.128 | | E(HARM)=0.000 E(CDIH)=19.086 E(NCS )=0.000 E(NOE )=62.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=293.060 E(kin)=63.844 temperature=2.295 | | Etotal =250.531 grad(E)=0.316 E(BOND)=46.938 E(ANGL)=45.878 | | E(DIHE)=9.026 E(IMPR)=25.840 E(VDW )=68.237 E(ELEC)=213.398 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=5.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1231140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18593.882 E(kin)=7617.287 temperature=273.780 | | Etotal =-26211.169 grad(E)=25.527 E(BOND)=2920.452 E(ANGL)=1981.323 | | E(DIHE)=3903.855 E(IMPR)=438.917 E(VDW )=1946.633 E(ELEC)=-37489.237 | | E(HARM)=0.000 E(CDIH)=19.990 E(NCS )=0.000 E(NOE )=66.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18550.819 E(kin)=7663.731 temperature=275.449 | | Etotal =-26214.550 grad(E)=25.446 E(BOND)=2859.016 E(ANGL)=2015.762 | | E(DIHE)=3890.437 E(IMPR)=420.364 E(VDW )=1870.224 E(ELEC)=-37358.510 | | E(HARM)=0.000 E(CDIH)=20.156 E(NCS )=0.000 E(NOE )=67.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.458 E(kin)=34.724 temperature=1.248 | | Etotal =42.790 grad(E)=0.183 E(BOND)=38.924 E(ANGL)=25.737 | | E(DIHE)=8.975 E(IMPR)=21.312 E(VDW )=30.611 E(ELEC)=48.437 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=3.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18271.754 E(kin)=7690.014 temperature=276.394 | | Etotal =-25961.768 grad(E)=25.670 E(BOND)=2879.295 E(ANGL)=2036.914 | | E(DIHE)=3899.761 E(IMPR)=435.443 E(VDW )=1816.803 E(ELEC)=-37112.974 | | E(HARM)=0.000 E(CDIH)=19.354 E(NCS )=0.000 E(NOE )=63.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=301.031 E(kin)=59.906 temperature=2.153 | | Etotal =262.358 grad(E)=0.316 E(BOND)=46.564 E(ANGL)=43.512 | | E(DIHE)=10.498 E(IMPR)=26.270 E(VDW )=68.394 E(ELEC)=234.172 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=5.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.01599 -0.01586 -0.00266 ang. mom. [amu A/ps] : 97962.68682-146137.28293 426512.57126 kin. ener. [Kcal/mol] : 0.28668 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19117.354 E(kin)=6941.796 temperature=249.502 | | Etotal =-26059.150 grad(E)=25.869 E(BOND)=2880.017 E(ANGL)=2039.808 | | E(DIHE)=3903.855 E(IMPR)=572.887 E(VDW )=1946.633 E(ELEC)=-37489.237 | | E(HARM)=0.000 E(CDIH)=19.990 E(NCS )=0.000 E(NOE )=66.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1232993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1233959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19862.031 E(kin)=6983.190 temperature=250.989 | | Etotal =-26845.221 grad(E)=24.688 E(BOND)=2773.511 E(ANGL)=1910.373 | | E(DIHE)=3896.349 E(IMPR)=422.041 E(VDW )=2002.520 E(ELEC)=-37918.386 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=54.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19591.279 E(kin)=7045.907 temperature=253.243 | | Etotal =-26637.187 grad(E)=25.042 E(BOND)=2786.492 E(ANGL)=1938.486 | | E(DIHE)=3911.917 E(IMPR)=422.877 E(VDW )=1900.797 E(ELEC)=-37680.219 | | E(HARM)=0.000 E(CDIH)=20.504 E(NCS )=0.000 E(NOE )=61.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=242.394 E(kin)=63.093 temperature=2.268 | | Etotal =203.809 grad(E)=0.296 E(BOND)=34.388 E(ANGL)=29.104 | | E(DIHE)=10.935 E(IMPR)=32.822 E(VDW )=40.711 E(ELEC)=137.391 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1234515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20013.129 E(kin)=6945.513 temperature=249.635 | | Etotal =-26958.642 grad(E)=24.868 E(BOND)=2741.172 E(ANGL)=1924.916 | | E(DIHE)=3893.709 E(IMPR)=402.394 E(VDW )=2033.614 E(ELEC)=-38043.546 | | E(HARM)=0.000 E(CDIH)=22.760 E(NCS )=0.000 E(NOE )=66.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19977.958 E(kin)=6974.332 temperature=250.671 | | Etotal =-26952.289 grad(E)=24.702 E(BOND)=2756.382 E(ANGL)=1887.181 | | E(DIHE)=3892.853 E(IMPR)=411.163 E(VDW )=2032.256 E(ELEC)=-38006.587 | | E(HARM)=0.000 E(CDIH)=19.617 E(NCS )=0.000 E(NOE )=54.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.824 E(kin)=28.456 temperature=1.023 | | Etotal =46.163 grad(E)=0.106 E(BOND)=25.890 E(ANGL)=26.075 | | E(DIHE)=9.750 E(IMPR)=10.705 E(VDW )=15.814 E(ELEC)=31.171 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=5.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19784.619 E(kin)=7010.120 temperature=251.957 | | Etotal =-26794.738 grad(E)=24.872 E(BOND)=2771.437 E(ANGL)=1912.833 | | E(DIHE)=3902.385 E(IMPR)=417.020 E(VDW )=1966.526 E(ELEC)=-37843.403 | | E(HARM)=0.000 E(CDIH)=20.060 E(NCS )=0.000 E(NOE )=58.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=261.373 E(kin)=60.630 temperature=2.179 | | Etotal =216.002 grad(E)=0.280 E(BOND)=33.957 E(ANGL)=37.703 | | E(DIHE)=14.078 E(IMPR)=25.105 E(VDW )=72.623 E(ELEC)=191.188 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=6.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20123.188 E(kin)=6994.142 temperature=251.383 | | Etotal =-27117.329 grad(E)=24.572 E(BOND)=2744.095 E(ANGL)=1910.445 | | E(DIHE)=3904.676 E(IMPR)=369.014 E(VDW )=2083.788 E(ELEC)=-38203.969 | | E(HARM)=0.000 E(CDIH)=18.286 E(NCS )=0.000 E(NOE )=56.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20113.168 E(kin)=6970.326 temperature=250.527 | | Etotal =-27083.494 grad(E)=24.592 E(BOND)=2738.691 E(ANGL)=1885.235 | | E(DIHE)=3896.671 E(IMPR)=398.859 E(VDW )=2065.988 E(ELEC)=-38150.045 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=62.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.694 E(kin)=40.260 temperature=1.447 | | Etotal =45.224 grad(E)=0.133 E(BOND)=28.076 E(ANGL)=26.288 | | E(DIHE)=8.632 E(IMPR)=8.881 E(VDW )=17.930 E(ELEC)=48.341 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=5.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19894.135 E(kin)=6996.855 temperature=251.480 | | Etotal =-26890.990 grad(E)=24.779 E(BOND)=2760.521 E(ANGL)=1903.634 | | E(DIHE)=3900.480 E(IMPR)=410.966 E(VDW )=1999.680 E(ELEC)=-37945.617 | | E(HARM)=0.000 E(CDIH)=19.634 E(NCS )=0.000 E(NOE )=59.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=264.948 E(kin)=57.817 temperature=2.078 | | Etotal =224.310 grad(E)=0.275 E(BOND)=35.633 E(ANGL)=36.706 | | E(DIHE)=12.814 E(IMPR)=22.798 E(VDW )=76.299 E(ELEC)=214.576 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=6.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1239344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1240168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20196.272 E(kin)=7016.981 temperature=252.204 | | Etotal =-27213.253 grad(E)=24.402 E(BOND)=2764.785 E(ANGL)=1868.956 | | E(DIHE)=3901.439 E(IMPR)=393.207 E(VDW )=2125.508 E(ELEC)=-38352.592 | | E(HARM)=0.000 E(CDIH)=19.451 E(NCS )=0.000 E(NOE )=65.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20186.333 E(kin)=6965.490 temperature=250.353 | | Etotal =-27151.823 grad(E)=24.537 E(BOND)=2738.046 E(ANGL)=1877.038 | | E(DIHE)=3905.287 E(IMPR)=402.765 E(VDW )=2077.319 E(ELEC)=-38229.353 | | E(HARM)=0.000 E(CDIH)=19.054 E(NCS )=0.000 E(NOE )=58.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.942 E(kin)=35.822 temperature=1.287 | | Etotal =37.233 grad(E)=0.165 E(BOND)=29.210 E(ANGL)=29.037 | | E(DIHE)=6.387 E(IMPR)=12.715 E(VDW )=15.374 E(ELEC)=41.910 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=2.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19967.184 E(kin)=6989.014 temperature=251.199 | | Etotal =-26956.198 grad(E)=24.718 E(BOND)=2754.902 E(ANGL)=1896.985 | | E(DIHE)=3901.682 E(IMPR)=408.916 E(VDW )=2019.090 E(ELEC)=-38016.551 | | E(HARM)=0.000 E(CDIH)=19.489 E(NCS )=0.000 E(NOE )=59.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=262.297 E(kin)=54.885 temperature=1.973 | | Etotal =225.476 grad(E)=0.273 E(BOND)=35.501 E(ANGL)=36.795 | | E(DIHE)=11.734 E(IMPR)=21.044 E(VDW )=74.535 E(ELEC)=223.755 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=5.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.02663 -0.02090 0.00747 ang. mom. [amu A/ps] : 308110.49827 218646.60906 -30209.68181 kin. ener. [Kcal/mol] : 0.67008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20752.066 E(kin)=6314.437 temperature=226.953 | | Etotal =-27066.504 grad(E)=24.910 E(BOND)=2727.044 E(ANGL)=1928.314 | | E(DIHE)=3901.439 E(IMPR)=518.339 E(VDW )=2125.508 E(ELEC)=-38352.592 | | E(HARM)=0.000 E(CDIH)=19.451 E(NCS )=0.000 E(NOE )=65.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1241576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1242314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21610.740 E(kin)=6248.196 temperature=224.572 | | Etotal =-27858.935 grad(E)=23.502 E(BOND)=2577.947 E(ANGL)=1730.696 | | E(DIHE)=3884.729 E(IMPR)=398.339 E(VDW )=2114.190 E(ELEC)=-38647.248 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=61.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21266.778 E(kin)=6362.552 temperature=228.682 | | Etotal =-27629.330 grad(E)=23.813 E(BOND)=2606.233 E(ANGL)=1767.474 | | E(DIHE)=3897.726 E(IMPR)=400.309 E(VDW )=2063.226 E(ELEC)=-38447.657 | | E(HARM)=0.000 E(CDIH)=20.636 E(NCS )=0.000 E(NOE )=62.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=249.290 E(kin)=51.284 temperature=1.843 | | Etotal =214.080 grad(E)=0.295 E(BOND)=52.676 E(ANGL)=43.175 | | E(DIHE)=9.018 E(IMPR)=20.518 E(VDW )=30.393 E(ELEC)=133.215 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=5.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1242810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1243393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1244530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21804.674 E(kin)=6290.611 temperature=226.097 | | Etotal =-28095.285 grad(E)=23.244 E(BOND)=2530.281 E(ANGL)=1684.180 | | E(DIHE)=3890.393 E(IMPR)=386.118 E(VDW )=2258.970 E(ELEC)=-38920.949 | | E(HARM)=0.000 E(CDIH)=17.212 E(NCS )=0.000 E(NOE )=58.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21692.075 E(kin)=6284.447 temperature=225.875 | | Etotal =-27976.522 grad(E)=23.450 E(BOND)=2569.220 E(ANGL)=1714.632 | | E(DIHE)=3887.230 E(IMPR)=377.869 E(VDW )=2205.472 E(ELEC)=-38811.813 | | E(HARM)=0.000 E(CDIH)=17.491 E(NCS )=0.000 E(NOE )=63.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.657 E(kin)=24.981 temperature=0.898 | | Etotal =71.089 grad(E)=0.192 E(BOND)=43.677 E(ANGL)=29.277 | | E(DIHE)=5.739 E(IMPR)=11.097 E(VDW )=41.092 E(ELEC)=91.868 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21479.426 E(kin)=6323.499 temperature=227.279 | | Etotal =-27802.926 grad(E)=23.631 E(BOND)=2587.726 E(ANGL)=1741.053 | | E(DIHE)=3892.478 E(IMPR)=389.089 E(VDW )=2134.349 E(ELEC)=-38629.735 | | E(HARM)=0.000 E(CDIH)=19.063 E(NCS )=0.000 E(NOE )=63.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=279.521 E(kin)=56.144 temperature=2.018 | | Etotal =235.749 grad(E)=0.308 E(BOND)=51.805 E(ANGL)=45.373 | | E(DIHE)=9.202 E(IMPR)=19.949 E(VDW )=79.778 E(ELEC)=215.047 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=4.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1245017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21854.330 E(kin)=6263.468 temperature=225.121 | | Etotal =-28117.798 grad(E)=23.196 E(BOND)=2584.509 E(ANGL)=1663.013 | | E(DIHE)=3886.971 E(IMPR)=364.614 E(VDW )=2206.814 E(ELEC)=-38904.205 | | E(HARM)=0.000 E(CDIH)=18.189 E(NCS )=0.000 E(NOE )=62.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21844.806 E(kin)=6265.367 temperature=225.189 | | Etotal =-28110.173 grad(E)=23.350 E(BOND)=2552.637 E(ANGL)=1706.508 | | E(DIHE)=3883.041 E(IMPR)=375.464 E(VDW )=2217.999 E(ELEC)=-38928.991 | | E(HARM)=0.000 E(CDIH)=17.758 E(NCS )=0.000 E(NOE )=65.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.105 E(kin)=37.748 temperature=1.357 | | Etotal =42.297 grad(E)=0.124 E(BOND)=41.951 E(ANGL)=28.624 | | E(DIHE)=4.914 E(IMPR)=12.716 E(VDW )=34.059 E(ELEC)=66.370 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=7.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21601.220 E(kin)=6304.122 temperature=226.582 | | Etotal =-27905.341 grad(E)=23.537 E(BOND)=2576.030 E(ANGL)=1729.538 | | E(DIHE)=3889.332 E(IMPR)=384.547 E(VDW )=2162.232 E(ELEC)=-38729.487 | | E(HARM)=0.000 E(CDIH)=18.628 E(NCS )=0.000 E(NOE )=63.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=286.422 E(kin)=57.683 temperature=2.073 | | Etotal =242.128 grad(E)=0.293 E(BOND)=51.472 E(ANGL)=43.712 | | E(DIHE)=9.181 E(IMPR)=18.986 E(VDW )=78.643 E(ELEC)=228.472 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=5.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1246681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1247799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1248647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21899.759 E(kin)=6269.005 temperature=225.320 | | Etotal =-28168.764 grad(E)=23.494 E(BOND)=2658.088 E(ANGL)=1675.144 | | E(DIHE)=3894.001 E(IMPR)=360.963 E(VDW )=2284.189 E(ELEC)=-39120.469 | | E(HARM)=0.000 E(CDIH)=19.619 E(NCS )=0.000 E(NOE )=59.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21886.080 E(kin)=6266.898 temperature=225.244 | | Etotal =-28152.979 grad(E)=23.334 E(BOND)=2555.432 E(ANGL)=1687.221 | | E(DIHE)=3890.639 E(IMPR)=369.661 E(VDW )=2269.832 E(ELEC)=-39009.342 | | E(HARM)=0.000 E(CDIH)=18.980 E(NCS )=0.000 E(NOE )=64.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.951 E(kin)=29.379 temperature=1.056 | | Etotal =32.603 grad(E)=0.153 E(BOND)=43.366 E(ANGL)=27.791 | | E(DIHE)=7.904 E(IMPR)=12.231 E(VDW )=32.048 E(ELEC)=61.302 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21672.435 E(kin)=6294.816 temperature=226.248 | | Etotal =-27967.251 grad(E)=23.487 E(BOND)=2570.881 E(ANGL)=1718.959 | | E(DIHE)=3889.659 E(IMPR)=380.826 E(VDW )=2189.132 E(ELEC)=-38799.451 | | E(HARM)=0.000 E(CDIH)=18.716 E(NCS )=0.000 E(NOE )=64.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=277.205 E(kin)=54.508 temperature=1.959 | | Etotal =236.079 grad(E)=0.279 E(BOND)=50.366 E(ANGL)=44.294 | | E(DIHE)=8.897 E(IMPR)=18.690 E(VDW )=84.060 E(ELEC)=234.038 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=5.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.01191 0.01874 -0.02619 ang. mom. [amu A/ps] :-296668.87960 293891.83878 -77590.03397 kin. ener. [Kcal/mol] : 0.65754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22560.749 E(kin)=5566.482 temperature=200.070 | | Etotal =-28127.230 grad(E)=23.592 E(BOND)=2621.290 E(ANGL)=1727.881 | | E(DIHE)=3894.001 E(IMPR)=386.558 E(VDW )=2284.189 E(ELEC)=-39120.469 | | E(HARM)=0.000 E(CDIH)=19.619 E(NCS )=0.000 E(NOE )=59.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1249475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1249335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1249203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23297.117 E(kin)=5675.452 temperature=203.987 | | Etotal =-28972.569 grad(E)=22.137 E(BOND)=2430.301 E(ANGL)=1564.401 | | E(DIHE)=3904.166 E(IMPR)=348.201 E(VDW )=2242.488 E(ELEC)=-39535.815 | | E(HARM)=0.000 E(CDIH)=16.147 E(NCS )=0.000 E(NOE )=57.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22982.835 E(kin)=5655.439 temperature=203.267 | | Etotal =-28638.274 grad(E)=22.755 E(BOND)=2470.286 E(ANGL)=1600.946 | | E(DIHE)=3903.362 E(IMPR)=351.566 E(VDW )=2201.213 E(ELEC)=-39242.828 | | E(HARM)=0.000 E(CDIH)=18.721 E(NCS )=0.000 E(NOE )=58.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.098 E(kin)=41.246 temperature=1.482 | | Etotal =205.301 grad(E)=0.257 E(BOND)=56.694 E(ANGL)=40.723 | | E(DIHE)=7.990 E(IMPR)=9.787 E(VDW )=32.754 E(ELEC)=139.708 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=3.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1249472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1249933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1250870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23423.420 E(kin)=5615.786 temperature=201.842 | | Etotal =-29039.205 grad(E)=22.189 E(BOND)=2473.791 E(ANGL)=1543.179 | | E(DIHE)=3883.379 E(IMPR)=326.549 E(VDW )=2560.140 E(ELEC)=-39907.709 | | E(HARM)=0.000 E(CDIH)=20.628 E(NCS )=0.000 E(NOE )=60.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23402.109 E(kin)=5579.452 temperature=200.536 | | Etotal =-28981.561 grad(E)=22.350 E(BOND)=2437.567 E(ANGL)=1554.671 | | E(DIHE)=3883.760 E(IMPR)=344.689 E(VDW )=2384.428 E(ELEC)=-39670.239 | | E(HARM)=0.000 E(CDIH)=18.240 E(NCS )=0.000 E(NOE )=65.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.241 E(kin)=33.527 temperature=1.205 | | Etotal =33.314 grad(E)=0.137 E(BOND)=46.651 E(ANGL)=18.590 | | E(DIHE)=7.488 E(IMPR)=7.267 E(VDW )=123.246 E(ELEC)=131.100 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=5.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23192.472 E(kin)=5617.446 temperature=201.902 | | Etotal =-28809.918 grad(E)=22.553 E(BOND)=2453.927 E(ANGL)=1577.808 | | E(DIHE)=3893.561 E(IMPR)=348.127 E(VDW )=2292.821 E(ELEC)=-39456.533 | | E(HARM)=0.000 E(CDIH)=18.481 E(NCS )=0.000 E(NOE )=61.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.753 E(kin)=53.443 temperature=1.921 | | Etotal =226.032 grad(E)=0.289 E(BOND)=54.432 E(ANGL)=39.209 | | E(DIHE)=12.490 E(IMPR)=9.280 E(VDW )=128.542 E(ELEC)=253.027 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1251364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1251815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1252703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23539.798 E(kin)=5527.114 temperature=198.655 | | Etotal =-29066.912 grad(E)=22.282 E(BOND)=2475.124 E(ANGL)=1528.314 | | E(DIHE)=3875.915 E(IMPR)=347.345 E(VDW )=2383.355 E(ELEC)=-39756.686 | | E(HARM)=0.000 E(CDIH)=20.101 E(NCS )=0.000 E(NOE )=59.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23515.035 E(kin)=5576.691 temperature=200.437 | | Etotal =-29091.726 grad(E)=22.250 E(BOND)=2424.089 E(ANGL)=1540.552 | | E(DIHE)=3872.686 E(IMPR)=336.654 E(VDW )=2428.601 E(ELEC)=-39771.232 | | E(HARM)=0.000 E(CDIH)=19.184 E(NCS )=0.000 E(NOE )=57.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.719 E(kin)=30.000 temperature=1.078 | | Etotal =34.686 grad(E)=0.114 E(BOND)=44.850 E(ANGL)=20.031 | | E(DIHE)=5.534 E(IMPR)=12.696 E(VDW )=81.024 E(ELEC)=76.862 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=6.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23299.993 E(kin)=5603.861 temperature=201.414 | | Etotal =-28903.854 grad(E)=22.452 E(BOND)=2443.981 E(ANGL)=1565.389 | | E(DIHE)=3886.603 E(IMPR)=344.303 E(VDW )=2338.081 E(ELEC)=-39561.433 | | E(HARM)=0.000 E(CDIH)=18.715 E(NCS )=0.000 E(NOE )=60.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=265.142 E(kin)=50.727 temperature=1.823 | | Etotal =228.275 grad(E)=0.283 E(BOND)=53.325 E(ANGL)=38.303 | | E(DIHE)=14.527 E(IMPR)=11.849 E(VDW )=131.532 E(ELEC)=258.184 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=6.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1253410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1254593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1255919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23564.497 E(kin)=5581.297 temperature=200.603 | | Etotal =-29145.794 grad(E)=22.199 E(BOND)=2480.551 E(ANGL)=1538.157 | | E(DIHE)=3872.229 E(IMPR)=352.006 E(VDW )=2488.540 E(ELEC)=-39953.376 | | E(HARM)=0.000 E(CDIH)=13.576 E(NCS )=0.000 E(NOE )=62.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23555.315 E(kin)=5569.193 temperature=200.168 | | Etotal =-29124.508 grad(E)=22.206 E(BOND)=2420.304 E(ANGL)=1528.975 | | E(DIHE)=3877.747 E(IMPR)=347.848 E(VDW )=2436.963 E(ELEC)=-39816.334 | | E(HARM)=0.000 E(CDIH)=18.395 E(NCS )=0.000 E(NOE )=61.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.760 E(kin)=20.698 temperature=0.744 | | Etotal =24.061 grad(E)=0.125 E(BOND)=52.804 E(ANGL)=15.599 | | E(DIHE)=6.378 E(IMPR)=11.090 E(VDW )=26.656 E(ELEC)=69.133 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=3.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23363.823 E(kin)=5595.194 temperature=201.102 | | Etotal =-28959.017 grad(E)=22.390 E(BOND)=2438.062 E(ANGL)=1556.286 | | E(DIHE)=3884.389 E(IMPR)=345.189 E(VDW )=2362.801 E(ELEC)=-39625.158 | | E(HARM)=0.000 E(CDIH)=18.635 E(NCS )=0.000 E(NOE )=60.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=254.971 E(kin)=47.564 temperature=1.710 | | Etotal =219.900 grad(E)=0.275 E(BOND)=54.174 E(ANGL)=37.547 | | E(DIHE)=13.534 E(IMPR)=11.764 E(VDW )=122.419 E(ELEC)=251.737 | | E(HARM)=0.000 E(CDIH)=2.913 E(NCS )=0.000 E(NOE )=5.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.02681 0.00711 0.00202 ang. mom. [amu A/ps] : 167811.73843 -13142.30973 56726.69275 kin. ener. [Kcal/mol] : 0.43137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-24219.396 E(kin)=4892.772 temperature=175.856 | | Etotal =-29112.169 grad(E)=22.261 E(BOND)=2451.951 E(ANGL)=1589.465 | | E(DIHE)=3872.229 E(IMPR)=362.924 E(VDW )=2488.540 E(ELEC)=-39953.376 | | E(HARM)=0.000 E(CDIH)=13.576 E(NCS )=0.000 E(NOE )=62.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1256394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1256286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24950.361 E(kin)=4892.883 temperature=175.860 | | Etotal =-29843.244 grad(E)=21.072 E(BOND)=2367.994 E(ANGL)=1403.029 | | E(DIHE)=3876.013 E(IMPR)=308.889 E(VDW )=2415.274 E(ELEC)=-40281.260 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=52.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24650.910 E(kin)=4957.587 temperature=178.185 | | Etotal =-29608.497 grad(E)=21.404 E(BOND)=2320.822 E(ANGL)=1453.994 | | E(DIHE)=3882.478 E(IMPR)=327.530 E(VDW )=2407.630 E(ELEC)=-40070.556 | | E(HARM)=0.000 E(CDIH)=17.980 E(NCS )=0.000 E(NOE )=51.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.631 E(kin)=50.014 temperature=1.798 | | Etotal =204.039 grad(E)=0.316 E(BOND)=54.600 E(ANGL)=34.952 | | E(DIHE)=5.944 E(IMPR)=13.582 E(VDW )=34.704 E(ELEC)=127.357 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1256993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1259072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25152.307 E(kin)=4898.917 temperature=176.076 | | Etotal =-30051.224 grad(E)=20.835 E(BOND)=2334.647 E(ANGL)=1367.318 | | E(DIHE)=3874.068 E(IMPR)=305.181 E(VDW )=2551.205 E(ELEC)=-40552.919 | | E(HARM)=0.000 E(CDIH)=22.078 E(NCS )=0.000 E(NOE )=47.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25049.398 E(kin)=4893.539 temperature=175.883 | | Etotal =-29942.936 grad(E)=21.016 E(BOND)=2276.830 E(ANGL)=1416.682 | | E(DIHE)=3872.336 E(IMPR)=317.969 E(VDW )=2475.217 E(ELEC)=-40370.795 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=52.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.906 E(kin)=26.625 temperature=0.957 | | Etotal =71.959 grad(E)=0.170 E(BOND)=49.214 E(ANGL)=19.857 | | E(DIHE)=4.336 E(IMPR)=8.485 E(VDW )=32.658 E(ELEC)=95.337 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=3.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24850.154 E(kin)=4925.563 temperature=177.034 | | Etotal =-29775.717 grad(E)=21.210 E(BOND)=2298.826 E(ANGL)=1435.338 | | E(DIHE)=3877.407 E(IMPR)=322.749 E(VDW )=2441.424 E(ELEC)=-40220.676 | | E(HARM)=0.000 E(CDIH)=17.365 E(NCS )=0.000 E(NOE )=51.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=260.907 E(kin)=51.290 temperature=1.843 | | Etotal =226.644 grad(E)=0.319 E(BOND)=56.439 E(ANGL)=34.001 | | E(DIHE)=7.265 E(IMPR)=12.292 E(VDW )=47.723 E(ELEC)=187.591 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=3.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1260002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1261246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25147.214 E(kin)=4861.093 temperature=174.717 | | Etotal =-30008.307 grad(E)=20.922 E(BOND)=2306.447 E(ANGL)=1433.660 | | E(DIHE)=3900.574 E(IMPR)=311.822 E(VDW )=2620.178 E(ELEC)=-40649.570 | | E(HARM)=0.000 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=54.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25176.072 E(kin)=4867.745 temperature=174.956 | | Etotal =-30043.817 grad(E)=20.881 E(BOND)=2274.690 E(ANGL)=1395.839 | | E(DIHE)=3885.086 E(IMPR)=318.376 E(VDW )=2562.841 E(ELEC)=-40556.700 | | E(HARM)=0.000 E(CDIH)=16.600 E(NCS )=0.000 E(NOE )=59.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.235 E(kin)=26.726 temperature=0.961 | | Etotal =28.523 grad(E)=0.151 E(BOND)=45.796 E(ANGL)=15.651 | | E(DIHE)=11.068 E(IMPR)=9.150 E(VDW )=24.126 E(ELEC)=52.093 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24958.793 E(kin)=4906.290 temperature=176.342 | | Etotal =-29865.083 grad(E)=21.100 E(BOND)=2290.781 E(ANGL)=1422.172 | | E(DIHE)=3879.967 E(IMPR)=321.292 E(VDW )=2481.896 E(ELEC)=-40332.684 | | E(HARM)=0.000 E(CDIH)=17.110 E(NCS )=0.000 E(NOE )=54.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=262.720 E(kin)=52.295 temperature=1.880 | | Etotal =224.698 grad(E)=0.316 E(BOND)=54.333 E(ANGL)=34.628 | | E(DIHE)=9.441 E(IMPR)=11.528 E(VDW )=70.628 E(ELEC)=222.388 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1262765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1264527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1265745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25221.013 E(kin)=4874.264 temperature=175.190 | | Etotal =-30095.277 grad(E)=20.826 E(BOND)=2323.709 E(ANGL)=1430.287 | | E(DIHE)=3891.075 E(IMPR)=302.864 E(VDW )=2604.577 E(ELEC)=-40714.618 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=50.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25186.841 E(kin)=4878.527 temperature=175.344 | | Etotal =-30065.367 grad(E)=20.869 E(BOND)=2277.361 E(ANGL)=1408.813 | | E(DIHE)=3895.311 E(IMPR)=308.333 E(VDW )=2632.735 E(ELEC)=-40655.856 | | E(HARM)=0.000 E(CDIH)=16.390 E(NCS )=0.000 E(NOE )=51.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.469 E(kin)=25.388 temperature=0.913 | | Etotal =33.536 grad(E)=0.108 E(BOND)=47.139 E(ANGL)=19.258 | | E(DIHE)=5.404 E(IMPR)=6.576 E(VDW )=21.686 E(ELEC)=53.780 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=2.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25015.805 E(kin)=4899.349 temperature=176.092 | | Etotal =-29915.154 grad(E)=21.042 E(BOND)=2287.426 E(ANGL)=1418.832 | | E(DIHE)=3883.803 E(IMPR)=318.052 E(VDW )=2519.606 E(ELEC)=-40413.477 | | E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=53.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=248.379 E(kin)=48.546 temperature=1.745 | | Etotal =213.704 grad(E)=0.296 E(BOND)=52.947 E(ANGL)=32.023 | | E(DIHE)=10.876 E(IMPR)=11.915 E(VDW )=90.138 E(ELEC)=239.579 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.01350 -0.03002 -0.00518 ang. mom. [amu A/ps] : -45011.10246-215023.44132 122590.74195 kin. ener. [Kcal/mol] : 0.61915 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-25853.714 E(kin)=4197.208 temperature=150.856 | | Etotal =-30050.923 grad(E)=20.961 E(BOND)=2308.462 E(ANGL)=1478.757 | | E(DIHE)=3891.075 E(IMPR)=313.995 E(VDW )=2604.577 E(ELEC)=-40714.618 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=50.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1266639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1266930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26615.346 E(kin)=4232.541 temperature=152.126 | | Etotal =-30847.887 grad(E)=19.586 E(BOND)=2173.189 E(ANGL)=1266.934 | | E(DIHE)=3880.499 E(IMPR)=280.021 E(VDW )=2607.216 E(ELEC)=-41126.234 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=54.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26309.628 E(kin)=4266.824 temperature=153.358 | | Etotal =-30576.452 grad(E)=19.887 E(BOND)=2167.895 E(ANGL)=1318.918 | | E(DIHE)=3884.437 E(IMPR)=287.848 E(VDW )=2577.383 E(ELEC)=-40886.118 | | E(HARM)=0.000 E(CDIH)=16.471 E(NCS )=0.000 E(NOE )=56.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.946 E(kin)=41.072 temperature=1.476 | | Etotal =196.192 grad(E)=0.289 E(BOND)=42.978 E(ANGL)=37.110 | | E(DIHE)=5.668 E(IMPR)=10.790 E(VDW )=16.148 E(ELEC)=144.043 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=3.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1267445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1268180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26758.318 E(kin)=4162.010 temperature=149.591 | | Etotal =-30920.328 grad(E)=19.472 E(BOND)=2180.391 E(ANGL)=1247.628 | | E(DIHE)=3863.992 E(IMPR)=281.707 E(VDW )=2874.113 E(ELEC)=-41439.310 | | E(HARM)=0.000 E(CDIH)=18.043 E(NCS )=0.000 E(NOE )=53.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26699.747 E(kin)=4188.821 temperature=150.554 | | Etotal =-30888.568 grad(E)=19.477 E(BOND)=2144.784 E(ANGL)=1265.581 | | E(DIHE)=3866.315 E(IMPR)=286.569 E(VDW )=2733.778 E(ELEC)=-41258.269 | | E(HARM)=0.000 E(CDIH)=16.374 E(NCS )=0.000 E(NOE )=56.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.793 E(kin)=23.526 temperature=0.846 | | Etotal =40.144 grad(E)=0.168 E(BOND)=35.398 E(ANGL)=17.087 | | E(DIHE)=3.813 E(IMPR)=5.405 E(VDW )=70.759 E(ELEC)=100.709 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26504.687 E(kin)=4227.823 temperature=151.956 | | Etotal =-30732.510 grad(E)=19.682 E(BOND)=2156.339 E(ANGL)=1292.249 | | E(DIHE)=3875.376 E(IMPR)=287.208 E(VDW )=2655.580 E(ELEC)=-41072.193 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=56.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=253.478 E(kin)=51.394 temperature=1.847 | | Etotal =210.726 grad(E)=0.313 E(BOND)=41.031 E(ANGL)=39.316 | | E(DIHE)=10.268 E(IMPR)=8.557 E(VDW )=93.534 E(ELEC)=223.761 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=2.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1268991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1269728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1270483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26770.377 E(kin)=4173.551 temperature=150.005 | | Etotal =-30943.928 grad(E)=19.322 E(BOND)=2175.180 E(ANGL)=1249.754 | | E(DIHE)=3890.421 E(IMPR)=273.151 E(VDW )=2818.020 E(ELEC)=-41419.676 | | E(HARM)=0.000 E(CDIH)=16.579 E(NCS )=0.000 E(NOE )=52.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26778.967 E(kin)=4174.823 temperature=150.051 | | Etotal =-30953.791 grad(E)=19.385 E(BOND)=2132.488 E(ANGL)=1256.954 | | E(DIHE)=3871.946 E(IMPR)=284.361 E(VDW )=2795.816 E(ELEC)=-41366.677 | | E(HARM)=0.000 E(CDIH)=17.007 E(NCS )=0.000 E(NOE )=54.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.144 E(kin)=17.013 temperature=0.611 | | Etotal =17.870 grad(E)=0.122 E(BOND)=39.514 E(ANGL)=17.457 | | E(DIHE)=7.244 E(IMPR)=7.609 E(VDW )=25.630 E(ELEC)=36.786 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=4.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26596.114 E(kin)=4210.156 temperature=151.321 | | Etotal =-30806.270 grad(E)=19.583 E(BOND)=2148.389 E(ANGL)=1280.484 | | E(DIHE)=3874.233 E(IMPR)=286.259 E(VDW )=2702.326 E(ELEC)=-41170.355 | | E(HARM)=0.000 E(CDIH)=16.618 E(NCS )=0.000 E(NOE )=55.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.089 E(kin)=49.815 temperature=1.790 | | Etotal =201.473 grad(E)=0.300 E(BOND)=42.063 E(ANGL)=37.536 | | E(DIHE)=9.508 E(IMPR)=8.362 E(VDW )=102.086 E(ELEC)=230.438 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=3.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1271138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1271958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26762.274 E(kin)=4178.604 temperature=150.187 | | Etotal =-30940.878 grad(E)=19.449 E(BOND)=2141.387 E(ANGL)=1243.058 | | E(DIHE)=3900.524 E(IMPR)=290.898 E(VDW )=2801.358 E(ELEC)=-41388.402 | | E(HARM)=0.000 E(CDIH)=19.485 E(NCS )=0.000 E(NOE )=50.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26773.902 E(kin)=4173.131 temperature=149.990 | | Etotal =-30947.033 grad(E)=19.390 E(BOND)=2125.156 E(ANGL)=1255.807 | | E(DIHE)=3890.017 E(IMPR)=281.266 E(VDW )=2803.438 E(ELEC)=-41371.436 | | E(HARM)=0.000 E(CDIH)=18.219 E(NCS )=0.000 E(NOE )=50.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.111 E(kin)=17.129 temperature=0.616 | | Etotal =18.907 grad(E)=0.091 E(BOND)=35.466 E(ANGL)=9.878 | | E(DIHE)=3.459 E(IMPR)=11.557 E(VDW )=19.364 E(ELEC)=31.404 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=4.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26640.561 E(kin)=4200.900 temperature=150.988 | | Etotal =-30841.461 grad(E)=19.535 E(BOND)=2142.581 E(ANGL)=1274.315 | | E(DIHE)=3878.179 E(IMPR)=285.011 E(VDW )=2727.604 E(ELEC)=-41220.625 | | E(HARM)=0.000 E(CDIH)=17.018 E(NCS )=0.000 E(NOE )=54.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.026 E(kin)=46.814 temperature=1.683 | | Etotal =185.062 grad(E)=0.276 E(BOND)=41.745 E(ANGL)=34.573 | | E(DIHE)=10.840 E(IMPR)=9.513 E(VDW )=99.131 E(ELEC)=218.298 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=4.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.00894 0.00450 -0.01321 ang. mom. [amu A/ps] : 103813.84698 390614.06990 188710.36674 kin. ener. [Kcal/mol] : 0.15317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-27414.098 E(kin)=3475.294 temperature=124.909 | | Etotal =-30889.392 grad(E)=19.612 E(BOND)=2141.387 E(ANGL)=1287.343 | | E(DIHE)=3900.524 E(IMPR)=298.100 E(VDW )=2801.358 E(ELEC)=-41388.402 | | E(HARM)=0.000 E(CDIH)=19.485 E(NCS )=0.000 E(NOE )=50.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1272475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1272666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28204.440 E(kin)=3507.453 temperature=126.065 | | Etotal =-31711.893 grad(E)=17.896 E(BOND)=1987.123 E(ANGL)=1099.983 | | E(DIHE)=3878.782 E(IMPR)=250.197 E(VDW )=2805.516 E(ELEC)=-41804.675 | | E(HARM)=0.000 E(CDIH)=15.964 E(NCS )=0.000 E(NOE )=55.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27897.055 E(kin)=3574.074 temperature=128.459 | | Etotal =-31471.129 grad(E)=18.334 E(BOND)=2007.144 E(ANGL)=1142.075 | | E(DIHE)=3885.110 E(IMPR)=268.295 E(VDW )=2804.471 E(ELEC)=-41646.897 | | E(HARM)=0.000 E(CDIH)=17.104 E(NCS )=0.000 E(NOE )=51.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=250.346 E(kin)=50.502 temperature=1.815 | | Etotal =215.845 grad(E)=0.383 E(BOND)=35.996 E(ANGL)=44.510 | | E(DIHE)=7.557 E(IMPR)=8.683 E(VDW )=21.331 E(ELEC)=153.819 | | E(HARM)=0.000 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=2.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1273098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1273738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28321.522 E(kin)=3489.393 temperature=125.415 | | Etotal =-31810.915 grad(E)=17.706 E(BOND)=1973.404 E(ANGL)=1100.278 | | E(DIHE)=3871.404 E(IMPR)=254.488 E(VDW )=2925.987 E(ELEC)=-42002.609 | | E(HARM)=0.000 E(CDIH)=17.212 E(NCS )=0.000 E(NOE )=48.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28267.540 E(kin)=3491.582 temperature=125.494 | | Etotal =-31759.122 grad(E)=17.866 E(BOND)=1970.631 E(ANGL)=1109.863 | | E(DIHE)=3868.722 E(IMPR)=258.129 E(VDW )=2867.513 E(ELEC)=-41902.016 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=52.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.767 E(kin)=19.318 temperature=0.694 | | Etotal =35.834 grad(E)=0.146 E(BOND)=27.667 E(ANGL)=16.671 | | E(DIHE)=4.847 E(IMPR)=7.036 E(VDW )=33.104 E(ELEC)=67.210 | | E(HARM)=0.000 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=2.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28082.297 E(kin)=3532.828 temperature=126.977 | | Etotal =-31615.125 grad(E)=18.100 E(BOND)=1988.887 E(ANGL)=1125.969 | | E(DIHE)=3876.916 E(IMPR)=263.212 E(VDW )=2835.992 E(ELEC)=-41774.456 | | E(HARM)=0.000 E(CDIH)=16.272 E(NCS )=0.000 E(NOE )=52.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=257.208 E(kin)=56.241 temperature=2.021 | | Etotal =211.356 grad(E)=0.373 E(BOND)=36.931 E(ANGL)=37.268 | | E(DIHE)=10.365 E(IMPR)=9.396 E(VDW )=42.060 E(ELEC)=174.242 | | E(HARM)=0.000 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=2.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1274501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1275080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28322.302 E(kin)=3507.435 temperature=126.064 | | Etotal =-31829.737 grad(E)=17.550 E(BOND)=1960.345 E(ANGL)=1108.462 | | E(DIHE)=3867.890 E(IMPR)=256.197 E(VDW )=2819.497 E(ELEC)=-41908.998 | | E(HARM)=0.000 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=51.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28325.760 E(kin)=3478.097 temperature=125.010 | | Etotal =-31803.857 grad(E)=17.790 E(BOND)=1962.730 E(ANGL)=1102.025 | | E(DIHE)=3862.298 E(IMPR)=263.712 E(VDW )=2871.916 E(ELEC)=-41935.897 | | E(HARM)=0.000 E(CDIH)=17.294 E(NCS )=0.000 E(NOE )=52.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.514 E(kin)=12.056 temperature=0.433 | | Etotal =13.082 grad(E)=0.104 E(BOND)=24.304 E(ANGL)=13.636 | | E(DIHE)=5.731 E(IMPR)=7.140 E(VDW )=34.954 E(ELEC)=39.982 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=4.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28163.452 E(kin)=3514.584 temperature=126.321 | | Etotal =-31678.036 grad(E)=17.997 E(BOND)=1980.168 E(ANGL)=1117.988 | | E(DIHE)=3872.043 E(IMPR)=263.379 E(VDW )=2847.966 E(ELEC)=-41828.270 | | E(HARM)=0.000 E(CDIH)=16.613 E(NCS )=0.000 E(NOE )=52.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=239.345 E(kin)=53.130 temperature=1.910 | | Etotal =194.303 grad(E)=0.343 E(BOND)=35.471 E(ANGL)=33.397 | | E(DIHE)=11.404 E(IMPR)=8.712 E(VDW )=43.283 E(ELEC)=162.987 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=3.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1275961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1276803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1278120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28322.803 E(kin)=3483.199 temperature=125.193 | | Etotal =-31806.002 grad(E)=17.726 E(BOND)=1972.277 E(ANGL)=1137.728 | | E(DIHE)=3882.671 E(IMPR)=253.182 E(VDW )=2939.832 E(ELEC)=-42053.492 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=46.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28327.234 E(kin)=3477.603 temperature=124.992 | | Etotal =-31804.838 grad(E)=17.784 E(BOND)=1969.455 E(ANGL)=1112.904 | | E(DIHE)=3877.932 E(IMPR)=259.535 E(VDW )=2905.099 E(ELEC)=-41998.797 | | E(HARM)=0.000 E(CDIH)=17.517 E(NCS )=0.000 E(NOE )=51.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.669 E(kin)=14.351 temperature=0.516 | | Etotal =16.791 grad(E)=0.106 E(BOND)=24.027 E(ANGL)=14.110 | | E(DIHE)=5.498 E(IMPR)=9.535 E(VDW )=36.485 E(ELEC)=43.617 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=3.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28204.397 E(kin)=3505.339 temperature=125.989 | | Etotal =-31709.736 grad(E)=17.943 E(BOND)=1977.490 E(ANGL)=1116.717 | | E(DIHE)=3873.516 E(IMPR)=262.418 E(VDW )=2862.249 E(ELEC)=-41870.902 | | E(HARM)=0.000 E(CDIH)=16.839 E(NCS )=0.000 E(NOE )=51.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.129 E(kin)=49.244 temperature=1.770 | | Etotal =177.201 grad(E)=0.315 E(BOND)=33.309 E(ANGL)=29.852 | | E(DIHE)=10.564 E(IMPR)=9.079 E(VDW )=48.475 E(ELEC)=160.784 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=3.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.01171 0.00922 0.00891 ang. mom. [amu A/ps] : 13731.34132-266066.85689 41408.12765 kin. ener. [Kcal/mol] : 0.16814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-29010.478 E(kin)=2758.182 temperature=99.134 | | Etotal =-31768.660 grad(E)=17.847 E(BOND)=1972.277 E(ANGL)=1175.070 | | E(DIHE)=3882.671 E(IMPR)=253.182 E(VDW )=2939.832 E(ELEC)=-42053.492 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=46.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1278324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29762.904 E(kin)=2820.984 temperature=101.392 | | Etotal =-32583.889 grad(E)=15.932 E(BOND)=1810.205 E(ANGL)=969.954 | | E(DIHE)=3889.528 E(IMPR)=232.517 E(VDW )=2895.405 E(ELEC)=-42443.034 | | E(HARM)=0.000 E(CDIH)=15.526 E(NCS )=0.000 E(NOE )=46.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29483.184 E(kin)=2874.418 temperature=103.312 | | Etotal =-32357.602 grad(E)=16.329 E(BOND)=1837.031 E(ANGL)=993.073 | | E(DIHE)=3878.985 E(IMPR)=238.884 E(VDW )=2899.675 E(ELEC)=-42270.816 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=47.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.387 E(kin)=54.439 temperature=1.957 | | Etotal =196.392 grad(E)=0.404 E(BOND)=36.878 E(ANGL)=37.695 | | E(DIHE)=4.556 E(IMPR)=6.187 E(VDW )=22.868 E(ELEC)=117.693 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1278815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1279770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29852.262 E(kin)=2786.900 temperature=100.167 | | Etotal =-32639.161 grad(E)=15.786 E(BOND)=1826.450 E(ANGL)=932.198 | | E(DIHE)=3877.594 E(IMPR)=224.047 E(VDW )=2990.661 E(ELEC)=-42552.627 | | E(HARM)=0.000 E(CDIH)=16.212 E(NCS )=0.000 E(NOE )=46.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29822.722 E(kin)=2792.231 temperature=100.358 | | Etotal =-32614.954 grad(E)=15.866 E(BOND)=1800.667 E(ANGL)=945.999 | | E(DIHE)=3875.050 E(IMPR)=238.320 E(VDW )=2967.169 E(ELEC)=-42509.046 | | E(HARM)=0.000 E(CDIH)=16.116 E(NCS )=0.000 E(NOE )=50.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.256 E(kin)=20.134 temperature=0.724 | | Etotal =24.186 grad(E)=0.157 E(BOND)=21.575 E(ANGL)=16.499 | | E(DIHE)=7.025 E(IMPR)=7.813 E(VDW )=37.992 E(ELEC)=50.875 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=3.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29652.953 E(kin)=2833.325 temperature=101.835 | | Etotal =-32486.278 grad(E)=16.098 E(BOND)=1818.849 E(ANGL)=969.536 | | E(DIHE)=3877.018 E(IMPR)=238.602 E(VDW )=2933.422 E(ELEC)=-42389.931 | | E(HARM)=0.000 E(CDIH)=17.198 E(NCS )=0.000 E(NOE )=49.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=237.731 E(kin)=58.079 temperature=2.087 | | Etotal =190.092 grad(E)=0.384 E(BOND)=35.261 E(ANGL)=37.424 | | E(DIHE)=6.239 E(IMPR)=7.053 E(VDW )=46.065 E(ELEC)=149.694 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1280563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1281849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29855.996 E(kin)=2799.716 temperature=100.627 | | Etotal =-32655.712 grad(E)=15.614 E(BOND)=1816.216 E(ANGL)=941.121 | | E(DIHE)=3867.876 E(IMPR)=224.679 E(VDW )=2957.522 E(ELEC)=-42527.438 | | E(HARM)=0.000 E(CDIH)=14.931 E(NCS )=0.000 E(NOE )=49.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29858.754 E(kin)=2782.741 temperature=100.017 | | Etotal =-32641.495 grad(E)=15.807 E(BOND)=1798.813 E(ANGL)=939.095 | | E(DIHE)=3868.211 E(IMPR)=230.010 E(VDW )=2933.802 E(ELEC)=-42476.392 | | E(HARM)=0.000 E(CDIH)=15.193 E(NCS )=0.000 E(NOE )=49.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.696 E(kin)=13.508 temperature=0.486 | | Etotal =13.618 grad(E)=0.113 E(BOND)=20.337 E(ANGL)=12.481 | | E(DIHE)=3.912 E(IMPR)=6.556 E(VDW )=14.606 E(ELEC)=27.423 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=2.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29721.554 E(kin)=2816.464 temperature=101.229 | | Etotal =-32538.017 grad(E)=16.001 E(BOND)=1812.170 E(ANGL)=959.389 | | E(DIHE)=3874.082 E(IMPR)=235.738 E(VDW )=2933.549 E(ELEC)=-42418.751 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=49.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.011 E(kin)=53.649 temperature=1.928 | | Etotal =171.772 grad(E)=0.349 E(BOND)=32.495 E(ANGL)=34.519 | | E(DIHE)=6.949 E(IMPR)=7.993 E(VDW )=38.546 E(ELEC)=129.811 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=3.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1282625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1283927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29863.980 E(kin)=2765.332 temperature=99.391 | | Etotal =-32629.312 grad(E)=15.900 E(BOND)=1825.708 E(ANGL)=971.504 | | E(DIHE)=3876.111 E(IMPR)=235.958 E(VDW )=2978.439 E(ELEC)=-42578.085 | | E(HARM)=0.000 E(CDIH)=17.632 E(NCS )=0.000 E(NOE )=43.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29853.488 E(kin)=2783.078 temperature=100.029 | | Etotal =-32636.566 grad(E)=15.810 E(BOND)=1803.534 E(ANGL)=947.506 | | E(DIHE)=3872.720 E(IMPR)=232.102 E(VDW )=3000.598 E(ELEC)=-42557.518 | | E(HARM)=0.000 E(CDIH)=16.242 E(NCS )=0.000 E(NOE )=48.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.985 E(kin)=12.782 temperature=0.459 | | Etotal =13.250 grad(E)=0.083 E(BOND)=22.488 E(ANGL)=17.542 | | E(DIHE)=5.668 E(IMPR)=11.631 E(VDW )=18.715 E(ELEC)=23.777 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29754.537 E(kin)=2808.117 temperature=100.929 | | Etotal =-32562.654 grad(E)=15.953 E(BOND)=1810.011 E(ANGL)=956.418 | | E(DIHE)=3873.742 E(IMPR)=234.829 E(VDW )=2950.311 E(ELEC)=-42453.443 | | E(HARM)=0.000 E(CDIH)=16.458 E(NCS )=0.000 E(NOE )=49.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.444 E(kin)=49.076 temperature=1.764 | | Etotal =154.900 grad(E)=0.316 E(BOND)=30.535 E(ANGL)=31.576 | | E(DIHE)=6.678 E(IMPR)=9.177 E(VDW )=45.220 E(ELEC)=128.023 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.00057 0.01083 -0.01253 ang. mom. [amu A/ps] : 131860.69333 -39094.68347 136348.92606 kin. ener. [Kcal/mol] : 0.15317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-30523.380 E(kin)=2105.932 temperature=75.691 | | Etotal =-32629.312 grad(E)=15.900 E(BOND)=1825.708 E(ANGL)=971.504 | | E(DIHE)=3876.111 E(IMPR)=235.958 E(VDW )=2978.439 E(ELEC)=-42578.085 | | E(HARM)=0.000 E(CDIH)=17.632 E(NCS )=0.000 E(NOE )=43.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1285284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1285150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31302.368 E(kin)=2089.626 temperature=75.105 | | Etotal =-33391.994 grad(E)=13.811 E(BOND)=1671.465 E(ANGL)=800.285 | | E(DIHE)=3861.418 E(IMPR)=205.197 E(VDW )=3016.444 E(ELEC)=-43005.969 | | E(HARM)=0.000 E(CDIH)=14.357 E(NCS )=0.000 E(NOE )=44.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31011.582 E(kin)=2180.594 temperature=78.375 | | Etotal =-33192.177 grad(E)=14.218 E(BOND)=1669.998 E(ANGL)=837.174 | | E(DIHE)=3868.378 E(IMPR)=211.515 E(VDW )=2959.335 E(ELEC)=-42799.485 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=45.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=242.294 E(kin)=52.906 temperature=1.902 | | Etotal =203.489 grad(E)=0.453 E(BOND)=36.358 E(ANGL)=42.701 | | E(DIHE)=5.800 E(IMPR)=5.308 E(VDW )=29.063 E(ELEC)=150.893 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1285665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1286409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31397.601 E(kin)=2097.623 temperature=75.393 | | Etotal =-33495.224 grad(E)=13.450 E(BOND)=1646.340 E(ANGL)=794.060 | | E(DIHE)=3853.181 E(IMPR)=197.970 E(VDW )=3102.714 E(ELEC)=-43150.561 | | E(HARM)=0.000 E(CDIH)=12.921 E(NCS )=0.000 E(NOE )=48.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31355.292 E(kin)=2097.953 temperature=75.404 | | Etotal =-33453.244 grad(E)=13.685 E(BOND)=1640.056 E(ANGL)=796.581 | | E(DIHE)=3860.948 E(IMPR)=199.797 E(VDW )=3061.463 E(ELEC)=-43073.055 | | E(HARM)=0.000 E(CDIH)=14.131 E(NCS )=0.000 E(NOE )=46.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.440 E(kin)=19.605 temperature=0.705 | | Etotal =33.942 grad(E)=0.189 E(BOND)=22.117 E(ANGL)=13.804 | | E(DIHE)=3.925 E(IMPR)=5.398 E(VDW )=17.729 E(ELEC)=42.894 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=2.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31183.437 E(kin)=2139.274 temperature=76.890 | | Etotal =-33322.711 grad(E)=13.952 E(BOND)=1655.027 E(ANGL)=816.877 | | E(DIHE)=3864.663 E(IMPR)=205.656 E(VDW )=3010.399 E(ELEC)=-42936.270 | | E(HARM)=0.000 E(CDIH)=14.918 E(NCS )=0.000 E(NOE )=46.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=243.619 E(kin)=57.438 temperature=2.064 | | Etotal =195.752 grad(E)=0.437 E(BOND)=33.611 E(ANGL)=37.669 | | E(DIHE)=6.191 E(IMPR)=7.936 E(VDW )=56.454 E(ELEC)=176.109 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=2.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1287002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1287654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31392.189 E(kin)=2082.952 temperature=74.865 | | Etotal =-33475.141 grad(E)=13.610 E(BOND)=1648.732 E(ANGL)=811.450 | | E(DIHE)=3864.001 E(IMPR)=195.871 E(VDW )=3129.921 E(ELEC)=-43186.734 | | E(HARM)=0.000 E(CDIH)=15.663 E(NCS )=0.000 E(NOE )=45.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31400.103 E(kin)=2086.021 temperature=74.976 | | Etotal =-33486.124 grad(E)=13.624 E(BOND)=1639.727 E(ANGL)=799.131 | | E(DIHE)=3856.107 E(IMPR)=204.160 E(VDW )=3117.953 E(ELEC)=-43163.125 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=45.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.461 E(kin)=11.660 temperature=0.419 | | Etotal =12.256 grad(E)=0.073 E(BOND)=14.995 E(ANGL)=9.957 | | E(DIHE)=4.378 E(IMPR)=5.138 E(VDW )=13.321 E(ELEC)=18.714 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=2.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-31255.659 E(kin)=2121.523 temperature=76.252 | | Etotal =-33377.182 grad(E)=13.843 E(BOND)=1649.927 E(ANGL)=810.962 | | E(DIHE)=3861.811 E(IMPR)=205.157 E(VDW )=3046.250 E(ELEC)=-43011.888 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=45.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=223.627 E(kin)=53.618 temperature=1.927 | | Etotal =177.568 grad(E)=0.391 E(BOND)=29.666 E(ANGL)=32.388 | | E(DIHE)=6.943 E(IMPR)=7.161 E(VDW )=68.953 E(ELEC)=179.525 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1288570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31366.560 E(kin)=2077.864 temperature=74.682 | | Etotal =-33444.425 grad(E)=13.826 E(BOND)=1649.532 E(ANGL)=858.687 | | E(DIHE)=3858.643 E(IMPR)=196.953 E(VDW )=3107.820 E(ELEC)=-43175.337 | | E(HARM)=0.000 E(CDIH)=12.644 E(NCS )=0.000 E(NOE )=46.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31391.010 E(kin)=2083.907 temperature=74.900 | | Etotal =-33474.916 grad(E)=13.653 E(BOND)=1643.447 E(ANGL)=808.776 | | E(DIHE)=3860.308 E(IMPR)=195.520 E(VDW )=3142.029 E(ELEC)=-43186.113 | | E(HARM)=0.000 E(CDIH)=15.677 E(NCS )=0.000 E(NOE )=45.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.912 E(kin)=12.112 temperature=0.435 | | Etotal =17.549 grad(E)=0.094 E(BOND)=13.470 E(ANGL)=12.882 | | E(DIHE)=3.184 E(IMPR)=4.555 E(VDW )=17.582 E(ELEC)=22.528 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=1.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-31289.497 E(kin)=2112.119 temperature=75.914 | | Etotal =-33401.615 grad(E)=13.795 E(BOND)=1648.307 E(ANGL)=810.416 | | E(DIHE)=3861.435 E(IMPR)=202.748 E(VDW )=3070.195 E(ELEC)=-43055.444 | | E(HARM)=0.000 E(CDIH)=14.870 E(NCS )=0.000 E(NOE )=45.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.414 E(kin)=49.580 temperature=1.782 | | Etotal =159.736 grad(E)=0.352 E(BOND)=26.708 E(ANGL)=28.794 | | E(DIHE)=6.254 E(IMPR)=7.814 E(VDW )=73.234 E(ELEC)=173.177 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=2.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : -0.01999 -0.01102 0.01437 ang. mom. [amu A/ps] : 16380.09874 23591.03663 62166.60227 kin. ener. [Kcal/mol] : 0.40580 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-32067.424 E(kin)=1377.001 temperature=49.492 | | Etotal =-33444.425 grad(E)=13.826 E(BOND)=1649.532 E(ANGL)=858.687 | | E(DIHE)=3858.643 E(IMPR)=196.953 E(VDW )=3107.820 E(ELEC)=-43175.337 | | E(HARM)=0.000 E(CDIH)=12.644 E(NCS )=0.000 E(NOE )=46.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1289532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32808.203 E(kin)=1434.306 temperature=51.552 | | Etotal =-34242.508 grad(E)=11.120 E(BOND)=1492.517 E(ANGL)=664.620 | | E(DIHE)=3854.451 E(IMPR)=171.209 E(VDW )=3193.798 E(ELEC)=-43680.669 | | E(HARM)=0.000 E(CDIH)=14.614 E(NCS )=0.000 E(NOE )=46.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32534.257 E(kin)=1481.796 temperature=53.259 | | Etotal =-34016.053 grad(E)=11.764 E(BOND)=1509.515 E(ANGL)=699.412 | | E(DIHE)=3857.448 E(IMPR)=175.286 E(VDW )=3126.446 E(ELEC)=-43442.758 | | E(HARM)=0.000 E(CDIH)=14.720 E(NCS )=0.000 E(NOE )=43.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.065 E(kin)=52.697 temperature=1.894 | | Etotal =192.505 grad(E)=0.555 E(BOND)=30.430 E(ANGL)=34.167 | | E(DIHE)=3.325 E(IMPR)=5.894 E(VDW )=28.509 E(ELEC)=158.461 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1290182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1291471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32917.976 E(kin)=1389.972 temperature=49.958 | | Etotal =-34307.948 grad(E)=10.859 E(BOND)=1493.279 E(ANGL)=650.559 | | E(DIHE)=3855.147 E(IMPR)=166.464 E(VDW )=3241.659 E(ELEC)=-43772.940 | | E(HARM)=0.000 E(CDIH)=12.732 E(NCS )=0.000 E(NOE )=45.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32871.877 E(kin)=1403.211 temperature=50.434 | | Etotal =-34275.088 grad(E)=11.129 E(BOND)=1478.402 E(ANGL)=660.909 | | E(DIHE)=3849.494 E(IMPR)=171.105 E(VDW )=3232.482 E(ELEC)=-43724.058 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=42.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.323 E(kin)=19.614 temperature=0.705 | | Etotal =33.181 grad(E)=0.241 E(BOND)=20.205 E(ANGL)=14.187 | | E(DIHE)=2.577 E(IMPR)=4.816 E(VDW )=9.566 E(ELEC)=30.998 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=3.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32703.067 E(kin)=1442.503 temperature=51.846 | | Etotal =-34145.570 grad(E)=11.447 E(BOND)=1493.959 E(ANGL)=680.160 | | E(DIHE)=3853.471 E(IMPR)=173.196 E(VDW )=3179.464 E(ELEC)=-43583.408 | | E(HARM)=0.000 E(CDIH)=14.428 E(NCS )=0.000 E(NOE )=43.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=235.418 E(kin)=55.899 temperature=2.009 | | Etotal =189.352 grad(E)=0.533 E(BOND)=30.152 E(ANGL)=32.480 | | E(DIHE)=4.966 E(IMPR)=5.774 E(VDW )=57.123 E(ELEC)=181.157 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=2.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1292551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32909.126 E(kin)=1399.025 temperature=50.284 | | Etotal =-34308.151 grad(E)=11.118 E(BOND)=1459.067 E(ANGL)=639.433 | | E(DIHE)=3856.986 E(IMPR)=168.422 E(VDW )=3234.143 E(ELEC)=-43723.750 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=43.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32922.251 E(kin)=1390.719 temperature=49.985 | | Etotal =-34312.970 grad(E)=11.038 E(BOND)=1469.327 E(ANGL)=654.820 | | E(DIHE)=3853.599 E(IMPR)=166.810 E(VDW )=3244.472 E(ELEC)=-43759.196 | | E(HARM)=0.000 E(CDIH)=12.318 E(NCS )=0.000 E(NOE )=44.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.843 E(kin)=12.860 temperature=0.462 | | Etotal =14.641 grad(E)=0.150 E(BOND)=16.887 E(ANGL)=11.689 | | E(DIHE)=2.984 E(IMPR)=3.732 E(VDW )=9.271 E(ELEC)=17.106 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=0.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32776.129 E(kin)=1425.242 temperature=51.226 | | Etotal =-34201.370 grad(E)=11.311 E(BOND)=1485.748 E(ANGL)=671.714 | | E(DIHE)=3853.514 E(IMPR)=171.067 E(VDW )=3201.133 E(ELEC)=-43642.004 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=43.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.264 E(kin)=52.290 temperature=1.879 | | Etotal =173.786 grad(E)=0.484 E(BOND)=28.913 E(ANGL)=29.859 | | E(DIHE)=4.406 E(IMPR)=5.994 E(VDW )=56.063 E(ELEC)=169.832 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=2.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1294213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1295502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32880.516 E(kin)=1378.545 temperature=49.548 | | Etotal =-34259.061 grad(E)=11.260 E(BOND)=1499.381 E(ANGL)=666.668 | | E(DIHE)=3849.118 E(IMPR)=178.369 E(VDW )=3254.308 E(ELEC)=-43761.132 | | E(HARM)=0.000 E(CDIH)=13.670 E(NCS )=0.000 E(NOE )=40.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32903.302 E(kin)=1387.423 temperature=49.867 | | Etotal =-34290.725 grad(E)=11.073 E(BOND)=1468.892 E(ANGL)=653.337 | | E(DIHE)=3854.181 E(IMPR)=169.685 E(VDW )=3238.684 E(ELEC)=-43730.506 | | E(HARM)=0.000 E(CDIH)=12.892 E(NCS )=0.000 E(NOE )=42.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.666 E(kin)=11.446 temperature=0.411 | | Etotal =18.904 grad(E)=0.112 E(BOND)=17.740 E(ANGL)=13.174 | | E(DIHE)=1.902 E(IMPR)=4.642 E(VDW )=6.236 E(ELEC)=21.605 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=2.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32807.922 E(kin)=1415.787 temperature=50.886 | | Etotal =-34223.709 grad(E)=11.251 E(BOND)=1481.534 E(ANGL)=667.120 | | E(DIHE)=3853.680 E(IMPR)=170.722 E(VDW )=3210.521 E(ELEC)=-43664.129 | | E(HARM)=0.000 E(CDIH)=13.517 E(NCS )=0.000 E(NOE )=43.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.999 E(kin)=48.493 temperature=1.743 | | Etotal =155.684 grad(E)=0.435 E(BOND)=27.549 E(ANGL)=27.845 | | E(DIHE)=3.943 E(IMPR)=5.718 E(VDW )=51.297 E(ELEC)=152.373 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=2.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 SELRPN: 1413 atoms have been selected out of 9334 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 SELRPN: 9334 atoms have been selected out of 9334 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 SELRPN: 15 atoms have been selected out of 9334 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 SELRPN: 6 atoms have been selected out of 9334 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 SELRPN: 12 atoms have been selected out of 9334 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 SELRPN: 8 atoms have been selected out of 9334 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 161 atoms have been selected out of 9334 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 SELRPN: 173 atoms have been selected out of 9334 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9334 atoms have been selected out of 9334 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 28002 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00054 0.01000 -0.00104 ang. mom. [amu A/ps] : 58693.34766-100594.02695 99899.83152 kin. ener. [Kcal/mol] : 0.05655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-33567.238 E(kin)=691.824 temperature=24.865 | | Etotal =-34259.061 grad(E)=11.260 E(BOND)=1499.381 E(ANGL)=666.668 | | E(DIHE)=3849.118 E(IMPR)=178.369 E(VDW )=3254.308 E(ELEC)=-43761.132 | | E(HARM)=0.000 E(CDIH)=13.670 E(NCS )=0.000 E(NOE )=40.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-34310.273 E(kin)=724.052 temperature=26.024 | | Etotal =-35034.326 grad(E)=7.851 E(BOND)=1311.245 E(ANGL)=508.888 | | E(DIHE)=3850.862 E(IMPR)=138.279 E(VDW )=3283.166 E(ELEC)=-44179.870 | | E(HARM)=0.000 E(CDIH)=13.109 E(NCS )=0.000 E(NOE )=39.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34038.479 E(kin)=786.284 temperature=28.261 | | Etotal =-34824.763 grad(E)=8.570 E(BOND)=1335.437 E(ANGL)=546.871 | | E(DIHE)=3850.007 E(IMPR)=147.896 E(VDW )=3225.402 E(ELEC)=-43983.670 | | E(HARM)=0.000 E(CDIH)=12.211 E(NCS )=0.000 E(NOE )=41.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.023 E(kin)=51.349 temperature=1.846 | | Etotal =189.543 grad(E)=0.723 E(BOND)=33.674 E(ANGL)=33.554 | | E(DIHE)=3.371 E(IMPR)=6.097 E(VDW )=26.168 E(ELEC)=138.128 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=1.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1296510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-34405.353 E(kin)=700.747 temperature=25.186 | | Etotal =-35106.100 grad(E)=7.451 E(BOND)=1324.748 E(ANGL)=504.711 | | E(DIHE)=3846.874 E(IMPR)=136.313 E(VDW )=3399.003 E(ELEC)=-44372.228 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=42.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34366.627 E(kin)=706.388 temperature=25.389 | | Etotal =-35073.015 grad(E)=7.726 E(BOND)=1311.615 E(ANGL)=511.152 | | E(DIHE)=3846.132 E(IMPR)=137.689 E(VDW )=3373.150 E(ELEC)=-44306.703 | | E(HARM)=0.000 E(CDIH)=11.253 E(NCS )=0.000 E(NOE )=42.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.382 E(kin)=15.079 temperature=0.542 | | Etotal =26.600 grad(E)=0.268 E(BOND)=18.541 E(ANGL)=9.635 | | E(DIHE)=2.221 E(IMPR)=1.753 E(VDW )=32.349 E(ELEC)=57.412 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=0.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-34202.553 E(kin)=746.336 temperature=26.825 | | Etotal =-34948.889 grad(E)=8.148 E(BOND)=1323.526 E(ANGL)=529.011 | | E(DIHE)=3848.070 E(IMPR)=142.793 E(VDW )=3299.276 E(ELEC)=-44145.187 | | E(HARM)=0.000 E(CDIH)=11.732 E(NCS )=0.000 E(NOE )=41.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.232 E(kin)=55.027 temperature=1.978 | | Etotal =183.642 grad(E)=0.689 E(BOND)=29.677 E(ANGL)=30.468 | | E(DIHE)=3.450 E(IMPR)=6.795 E(VDW )=79.517 E(ELEC)=193.068 | | E(HARM)=0.000 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=1.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1297514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-34387.414 E(kin)=707.004 temperature=25.411 | | Etotal =-35094.418 grad(E)=7.606 E(BOND)=1323.940 E(ANGL)=512.683 | | E(DIHE)=3847.980 E(IMPR)=136.920 E(VDW )=3349.089 E(ELEC)=-44318.868 | | E(HARM)=0.000 E(CDIH)=12.353 E(NCS )=0.000 E(NOE )=41.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34400.731 E(kin)=693.772 temperature=24.936 | | Etotal =-35094.503 grad(E)=7.634 E(BOND)=1313.325 E(ANGL)=515.532 | | E(DIHE)=3843.032 E(IMPR)=136.435 E(VDW )=3394.638 E(ELEC)=-44350.519 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=40.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.005 E(kin)=9.667 temperature=0.347 | | Etotal =13.375 grad(E)=0.137 E(BOND)=15.795 E(ANGL)=7.864 | | E(DIHE)=2.211 E(IMPR)=2.394 E(VDW )=15.482 E(ELEC)=23.692 | | E(HARM)=0.000 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=1.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-34268.612 E(kin)=728.815 temperature=26.195 | | Etotal =-34997.427 grad(E)=7.977 E(BOND)=1320.125 E(ANGL)=524.518 | | E(DIHE)=3846.390 E(IMPR)=140.673 E(VDW )=3331.063 E(ELEC)=-44213.631 | | E(HARM)=0.000 E(CDIH)=11.848 E(NCS )=0.000 E(NOE )=41.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.714 E(kin)=51.612 temperature=1.855 | | Etotal =165.089 grad(E)=0.618 E(BOND)=26.333 E(ANGL)=26.074 | | E(DIHE)=3.899 E(IMPR)=6.455 E(VDW )=79.474 E(ELEC)=185.490 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=1.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1297765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-34334.999 E(kin)=684.048 temperature=24.586 | | Etotal =-35019.048 grad(E)=7.962 E(BOND)=1331.692 E(ANGL)=543.148 | | E(DIHE)=3845.521 E(IMPR)=135.950 E(VDW )=3280.192 E(ELEC)=-44207.641 | | E(HARM)=0.000 E(CDIH)=11.220 E(NCS )=0.000 E(NOE )=40.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34367.832 E(kin)=688.785 temperature=24.756 | | Etotal =-35056.617 grad(E)=7.725 E(BOND)=1306.995 E(ANGL)=516.936 | | E(DIHE)=3848.666 E(IMPR)=136.121 E(VDW )=3301.726 E(ELEC)=-44220.116 | | E(HARM)=0.000 E(CDIH)=12.960 E(NCS )=0.000 E(NOE )=40.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.467 E(kin)=6.486 temperature=0.233 | | Etotal =20.338 grad(E)=0.085 E(BOND)=15.125 E(ANGL)=7.826 | | E(DIHE)=2.590 E(IMPR)=1.559 E(VDW )=18.765 E(ELEC)=37.261 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=1.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-34293.417 E(kin)=718.807 temperature=25.835 | | Etotal =-35012.224 grad(E)=7.914 E(BOND)=1316.843 E(ANGL)=522.623 | | E(DIHE)=3846.959 E(IMPR)=139.535 E(VDW )=3323.729 E(ELEC)=-44215.252 | | E(HARM)=0.000 E(CDIH)=12.126 E(NCS )=0.000 E(NOE )=41.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.676 E(kin)=48.050 temperature=1.727 | | Etotal =145.606 grad(E)=0.548 E(BOND)=24.690 E(ANGL)=23.152 | | E(DIHE)=3.748 E(IMPR)=5.979 E(VDW )=70.615 E(ELEC)=161.740 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=1.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.92359 -4.58846 -8.77155 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 28002 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-35019.048 grad(E)=7.962 E(BOND)=1331.692 E(ANGL)=543.148 | | E(DIHE)=3845.521 E(IMPR)=135.950 E(VDW )=3280.192 E(ELEC)=-44207.641 | | E(HARM)=0.000 E(CDIH)=11.220 E(NCS )=0.000 E(NOE )=40.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-35026.934 grad(E)=7.811 E(BOND)=1327.797 E(ANGL)=539.568 | | E(DIHE)=3845.492 E(IMPR)=135.339 E(VDW )=3280.124 E(ELEC)=-44207.321 | | E(HARM)=0.000 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=40.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-35091.124 grad(E)=6.508 E(BOND)=1295.282 E(ANGL)=510.632 | | E(DIHE)=3845.252 E(IMPR)=130.710 E(VDW )=3279.560 E(ELEC)=-44204.448 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=40.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-35229.146 grad(E)=4.418 E(BOND)=1203.259 E(ANGL)=453.883 | | E(DIHE)=3844.685 E(IMPR)=130.129 E(VDW )=3278.172 E(ELEC)=-44190.811 | | E(HARM)=0.000 E(CDIH)=11.069 E(NCS )=0.000 E(NOE )=40.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-35264.473 grad(E)=6.476 E(BOND)=1163.394 E(ANGL)=440.515 | | E(DIHE)=3844.469 E(IMPR)=148.913 E(VDW )=3276.471 E(ELEC)=-44189.447 | | E(HARM)=0.000 E(CDIH)=10.930 E(NCS )=0.000 E(NOE )=40.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-35273.626 grad(E)=4.240 E(BOND)=1172.268 E(ANGL)=443.704 | | E(DIHE)=3844.460 E(IMPR)=127.605 E(VDW )=3276.920 E(ELEC)=-44189.871 | | E(HARM)=0.000 E(CDIH)=10.951 E(NCS )=0.000 E(NOE )=40.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-35325.526 grad(E)=2.278 E(BOND)=1150.618 E(ANGL)=429.189 | | E(DIHE)=3844.697 E(IMPR)=117.569 E(VDW )=3274.816 E(ELEC)=-44193.505 | | E(HARM)=0.000 E(CDIH)=10.894 E(NCS )=0.000 E(NOE )=40.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-35329.475 grad(E)=2.695 E(BOND)=1149.295 E(ANGL)=426.750 | | E(DIHE)=3844.870 E(IMPR)=119.165 E(VDW )=3274.201 E(ELEC)=-44194.828 | | E(HARM)=0.000 E(CDIH)=10.922 E(NCS )=0.000 E(NOE )=40.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-35349.101 grad(E)=2.873 E(BOND)=1144.631 E(ANGL)=421.519 | | E(DIHE)=3844.985 E(IMPR)=117.613 E(VDW )=3272.017 E(ELEC)=-44200.729 | | E(HARM)=0.000 E(CDIH)=10.823 E(NCS )=0.000 E(NOE )=40.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-35349.441 grad(E)=2.523 E(BOND)=1144.770 E(ANGL)=421.852 | | E(DIHE)=3844.944 E(IMPR)=115.910 E(VDW )=3272.253 E(ELEC)=-44200.048 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=40.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-35370.711 grad(E)=2.408 E(BOND)=1139.177 E(ANGL)=416.739 | | E(DIHE)=3845.092 E(IMPR)=114.425 E(VDW )=3269.754 E(ELEC)=-44206.740 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=39.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-35371.754 grad(E)=2.992 E(BOND)=1138.740 E(ANGL)=415.950 | | E(DIHE)=3845.153 E(IMPR)=116.993 E(VDW )=3269.123 E(ELEC)=-44208.585 | | E(HARM)=0.000 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=39.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-35397.210 grad(E)=2.285 E(BOND)=1136.529 E(ANGL)=411.250 | | E(DIHE)=3845.161 E(IMPR)=111.817 E(VDW )=3265.835 E(ELEC)=-44218.652 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=39.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-35397.725 grad(E)=2.613 E(BOND)=1137.071 E(ANGL)=411.014 | | E(DIHE)=3845.194 E(IMPR)=113.065 E(VDW )=3265.369 E(ELEC)=-44220.297 | | E(HARM)=0.000 E(CDIH)=10.950 E(NCS )=0.000 E(NOE )=39.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-35416.482 grad(E)=2.562 E(BOND)=1136.514 E(ANGL)=406.364 | | E(DIHE)=3845.093 E(IMPR)=114.273 E(VDW )=3262.118 E(ELEC)=-44231.584 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=39.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-35416.535 grad(E)=2.429 E(BOND)=1136.356 E(ANGL)=406.485 | | E(DIHE)=3845.094 E(IMPR)=113.546 E(VDW )=3262.263 E(ELEC)=-44231.018 | | E(HARM)=0.000 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=39.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-35439.881 grad(E)=1.743 E(BOND)=1136.640 E(ANGL)=401.715 | | E(DIHE)=3844.893 E(IMPR)=110.622 E(VDW )=3259.226 E(ELEC)=-44243.805 | | E(HARM)=0.000 E(CDIH)=11.036 E(NCS )=0.000 E(NOE )=39.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-35445.376 grad(E)=2.455 E(BOND)=1141.076 E(ANGL)=400.487 | | E(DIHE)=3844.902 E(IMPR)=113.477 E(VDW )=3257.327 E(ELEC)=-44253.644 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=39.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-35477.291 grad(E)=2.371 E(BOND)=1144.522 E(ANGL)=397.387 | | E(DIHE)=3845.123 E(IMPR)=115.268 E(VDW )=3253.157 E(ELEC)=-44284.024 | | E(HARM)=0.000 E(CDIH)=11.650 E(NCS )=0.000 E(NOE )=39.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-35477.655 grad(E)=2.637 E(BOND)=1146.015 E(ANGL)=397.825 | | E(DIHE)=3845.185 E(IMPR)=116.752 E(VDW )=3252.823 E(ELEC)=-44287.622 | | E(HARM)=0.000 E(CDIH)=11.746 E(NCS )=0.000 E(NOE )=39.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-35482.627 grad(E)=5.249 E(BOND)=1156.380 E(ANGL)=399.025 | | E(DIHE)=3845.801 E(IMPR)=134.601 E(VDW )=3250.340 E(ELEC)=-44319.953 | | E(HARM)=0.000 E(CDIH)=11.670 E(NCS )=0.000 E(NOE )=39.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-35495.137 grad(E)=2.575 E(BOND)=1148.743 E(ANGL)=397.206 | | E(DIHE)=3845.477 E(IMPR)=116.325 E(VDW )=3251.058 E(ELEC)=-44305.169 | | E(HARM)=0.000 E(CDIH)=11.680 E(NCS )=0.000 E(NOE )=39.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-35513.486 grad(E)=1.588 E(BOND)=1151.645 E(ANGL)=395.213 | | E(DIHE)=3845.546 E(IMPR)=112.882 E(VDW )=3249.598 E(ELEC)=-44319.139 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=39.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-35513.674 grad(E)=1.742 E(BOND)=1152.564 E(ANGL)=395.276 | | E(DIHE)=3845.565 E(IMPR)=113.383 E(VDW )=3249.497 E(ELEC)=-44320.699 | | E(HARM)=0.000 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=39.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-35523.909 grad(E)=1.565 E(BOND)=1151.593 E(ANGL)=393.060 | | E(DIHE)=3845.731 E(IMPR)=111.767 E(VDW )=3248.404 E(ELEC)=-44324.986 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=39.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-35524.364 grad(E)=1.919 E(BOND)=1151.852 E(ANGL)=392.783 | | E(DIHE)=3845.794 E(IMPR)=112.667 E(VDW )=3248.168 E(ELEC)=-44326.097 | | E(HARM)=0.000 E(CDIH)=11.213 E(NCS )=0.000 E(NOE )=39.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-35534.134 grad(E)=2.171 E(BOND)=1150.253 E(ANGL)=391.006 | | E(DIHE)=3845.839 E(IMPR)=112.904 E(VDW )=3246.807 E(ELEC)=-44331.221 | | E(HARM)=0.000 E(CDIH)=11.236 E(NCS )=0.000 E(NOE )=39.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-35534.207 grad(E)=1.992 E(BOND)=1150.230 E(ANGL)=391.060 | | E(DIHE)=3845.832 E(IMPR)=112.299 E(VDW )=3246.896 E(ELEC)=-44330.815 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=39.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-35547.963 grad(E)=1.388 E(BOND)=1147.687 E(ANGL)=390.342 | | E(DIHE)=3845.469 E(IMPR)=110.245 E(VDW )=3245.665 E(ELEC)=-44337.484 | | E(HARM)=0.000 E(CDIH)=11.276 E(NCS )=0.000 E(NOE )=38.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-35550.546 grad(E)=1.893 E(BOND)=1147.778 E(ANGL)=391.057 | | E(DIHE)=3845.297 E(IMPR)=112.053 E(VDW )=3245.110 E(ELEC)=-44341.873 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=38.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-35562.219 grad(E)=2.250 E(BOND)=1145.870 E(ANGL)=392.908 | | E(DIHE)=3845.061 E(IMPR)=114.464 E(VDW )=3244.543 E(ELEC)=-44354.478 | | E(HARM)=0.000 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=38.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-35562.749 grad(E)=1.833 E(BOND)=1145.587 E(ANGL)=392.259 | | E(DIHE)=3845.088 E(IMPR)=112.570 E(VDW )=3244.561 E(ELEC)=-44352.308 | | E(HARM)=0.000 E(CDIH)=11.051 E(NCS )=0.000 E(NOE )=38.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-35572.061 grad(E)=1.685 E(BOND)=1144.806 E(ANGL)=392.585 | | E(DIHE)=3845.005 E(IMPR)=112.283 E(VDW )=3244.814 E(ELEC)=-44360.687 | | E(HARM)=0.000 E(CDIH)=10.839 E(NCS )=0.000 E(NOE )=38.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-35572.396 grad(E)=1.391 E(BOND)=1144.461 E(ANGL)=392.282 | | E(DIHE)=3845.007 E(IMPR)=111.322 E(VDW )=3244.728 E(ELEC)=-44359.373 | | E(HARM)=0.000 E(CDIH)=10.862 E(NCS )=0.000 E(NOE )=38.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-35580.115 grad(E)=1.138 E(BOND)=1142.302 E(ANGL)=390.746 | | E(DIHE)=3844.945 E(IMPR)=110.306 E(VDW )=3244.968 E(ELEC)=-44362.579 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=38.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-35581.497 grad(E)=1.639 E(BOND)=1141.893 E(ANGL)=390.405 | | E(DIHE)=3844.943 E(IMPR)=111.390 E(VDW )=3245.214 E(ELEC)=-44364.617 | | E(HARM)=0.000 E(CDIH)=10.902 E(NCS )=0.000 E(NOE )=38.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-35588.262 grad(E)=2.292 E(BOND)=1140.860 E(ANGL)=389.511 | | E(DIHE)=3844.486 E(IMPR)=113.565 E(VDW )=3246.241 E(ELEC)=-44372.501 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=38.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-35588.739 grad(E)=1.793 E(BOND)=1140.804 E(ANGL)=389.505 | | E(DIHE)=3844.572 E(IMPR)=111.778 E(VDW )=3245.990 E(ELEC)=-44370.897 | | E(HARM)=0.000 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=38.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-35598.976 grad(E)=1.197 E(BOND)=1140.983 E(ANGL)=389.415 | | E(DIHE)=3844.123 E(IMPR)=109.862 E(VDW )=3247.164 E(ELEC)=-44380.171 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=38.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-35601.086 grad(E)=1.602 E(BOND)=1142.598 E(ANGL)=390.381 | | E(DIHE)=3843.868 E(IMPR)=110.725 E(VDW )=3248.201 E(ELEC)=-44386.675 | | E(HARM)=0.000 E(CDIH)=11.143 E(NCS )=0.000 E(NOE )=38.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-35608.159 grad(E)=2.284 E(BOND)=1146.280 E(ANGL)=391.586 | | E(DIHE)=3843.045 E(IMPR)=113.253 E(VDW )=3250.810 E(ELEC)=-44403.133 | | E(HARM)=0.000 E(CDIH)=11.189 E(NCS )=0.000 E(NOE )=38.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-35608.771 grad(E)=1.746 E(BOND)=1145.115 E(ANGL)=391.088 | | E(DIHE)=3843.213 E(IMPR)=111.210 E(VDW )=3250.178 E(ELEC)=-44399.521 | | E(HARM)=0.000 E(CDIH)=11.170 E(NCS )=0.000 E(NOE )=38.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-35617.722 grad(E)=1.255 E(BOND)=1148.112 E(ANGL)=391.129 | | E(DIHE)=3842.450 E(IMPR)=110.152 E(VDW )=3252.470 E(ELEC)=-44412.116 | | E(HARM)=0.000 E(CDIH)=11.232 E(NCS )=0.000 E(NOE )=38.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-35617.972 grad(E)=1.463 E(BOND)=1149.107 E(ANGL)=391.391 | | E(DIHE)=3842.313 E(IMPR)=110.713 E(VDW )=3252.974 E(ELEC)=-44414.593 | | E(HARM)=0.000 E(CDIH)=11.255 E(NCS )=0.000 E(NOE )=38.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-35625.205 grad(E)=1.323 E(BOND)=1149.539 E(ANGL)=390.220 | | E(DIHE)=3842.028 E(IMPR)=110.161 E(VDW )=3255.030 E(ELEC)=-44422.481 | | E(HARM)=0.000 E(CDIH)=11.404 E(NCS )=0.000 E(NOE )=38.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-35625.312 grad(E)=1.491 E(BOND)=1149.792 E(ANGL)=390.171 | | E(DIHE)=3842.000 E(IMPR)=110.620 E(VDW )=3255.338 E(ELEC)=-44423.560 | | E(HARM)=0.000 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=38.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-35632.265 grad(E)=1.360 E(BOND)=1149.335 E(ANGL)=388.641 | | E(DIHE)=3841.599 E(IMPR)=110.494 E(VDW )=3258.010 E(ELEC)=-44430.803 | | E(HARM)=0.000 E(CDIH)=11.575 E(NCS )=0.000 E(NOE )=38.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-35632.285 grad(E)=1.289 E(BOND)=1149.263 E(ANGL)=388.661 | | E(DIHE)=3841.617 E(IMPR)=110.301 E(VDW )=3257.865 E(ELEC)=-44430.441 | | E(HARM)=0.000 E(CDIH)=11.566 E(NCS )=0.000 E(NOE )=38.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35638.342 grad(E)=1.005 E(BOND)=1149.055 E(ANGL)=388.194 | | E(DIHE)=3841.335 E(IMPR)=109.744 E(VDW )=3259.954 E(ELEC)=-44436.964 | | E(HARM)=0.000 E(CDIH)=11.506 E(NCS )=0.000 E(NOE )=38.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-35638.506 grad(E)=1.174 E(BOND)=1149.267 E(ANGL)=388.250 | | E(DIHE)=3841.302 E(IMPR)=110.186 E(VDW )=3260.386 E(ELEC)=-44438.225 | | E(HARM)=0.000 E(CDIH)=11.500 E(NCS )=0.000 E(NOE )=38.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-35644.197 grad(E)=1.318 E(BOND)=1149.556 E(ANGL)=388.863 | | E(DIHE)=3841.176 E(IMPR)=110.198 E(VDW )=3262.364 E(ELEC)=-44446.496 | | E(HARM)=0.000 E(CDIH)=11.422 E(NCS )=0.000 E(NOE )=38.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-35644.260 grad(E)=1.465 E(BOND)=1149.734 E(ANGL)=389.040 | | E(DIHE)=3841.165 E(IMPR)=110.522 E(VDW )=3262.610 E(ELEC)=-44447.455 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=38.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-35649.272 grad(E)=1.445 E(BOND)=1149.359 E(ANGL)=389.457 | | E(DIHE)=3841.146 E(IMPR)=110.442 E(VDW )=3264.985 E(ELEC)=-44454.681 | | E(HARM)=0.000 E(CDIH)=11.442 E(NCS )=0.000 E(NOE )=38.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-35649.357 grad(E)=1.270 E(BOND)=1149.289 E(ANGL)=389.327 | | E(DIHE)=3841.143 E(IMPR)=110.016 E(VDW )=3264.698 E(ELEC)=-44453.859 | | E(HARM)=0.000 E(CDIH)=11.437 E(NCS )=0.000 E(NOE )=38.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35654.843 grad(E)=0.897 E(BOND)=1146.857 E(ANGL)=388.062 | | E(DIHE)=3841.024 E(IMPR)=109.242 E(VDW )=3266.257 E(ELEC)=-44456.363 | | E(HARM)=0.000 E(CDIH)=11.546 E(NCS )=0.000 E(NOE )=38.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-35656.126 grad(E)=1.251 E(BOND)=1145.933 E(ANGL)=387.674 | | E(DIHE)=3840.955 E(IMPR)=109.885 E(VDW )=3267.562 E(ELEC)=-44458.284 | | E(HARM)=0.000 E(CDIH)=11.658 E(NCS )=0.000 E(NOE )=38.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-35656.990 grad(E)=2.347 E(BOND)=1143.806 E(ANGL)=386.705 | | E(DIHE)=3840.410 E(IMPR)=113.377 E(VDW )=3270.659 E(ELEC)=-44462.163 | | E(HARM)=0.000 E(CDIH)=11.754 E(NCS )=0.000 E(NOE )=38.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-35659.641 grad(E)=1.114 E(BOND)=1144.342 E(ANGL)=386.842 | | E(DIHE)=3840.647 E(IMPR)=109.557 E(VDW )=3269.160 E(ELEC)=-44460.364 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=38.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-35663.510 grad(E)=0.738 E(BOND)=1143.305 E(ANGL)=386.335 | | E(DIHE)=3840.403 E(IMPR)=108.872 E(VDW )=3270.469 E(ELEC)=-44463.009 | | E(HARM)=0.000 E(CDIH)=11.649 E(NCS )=0.000 E(NOE )=38.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-35664.190 grad(E)=0.978 E(BOND)=1143.212 E(ANGL)=386.356 | | E(DIHE)=3840.260 E(IMPR)=109.208 E(VDW )=3271.342 E(ELEC)=-44464.675 | | E(HARM)=0.000 E(CDIH)=11.643 E(NCS )=0.000 E(NOE )=38.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-35667.833 grad(E)=1.065 E(BOND)=1144.829 E(ANGL)=386.875 | | E(DIHE)=3840.064 E(IMPR)=109.129 E(VDW )=3273.176 E(ELEC)=-44471.907 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=38.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-35667.838 grad(E)=1.107 E(BOND)=1144.922 E(ANGL)=386.914 | | E(DIHE)=3840.058 E(IMPR)=109.214 E(VDW )=3273.252 E(ELEC)=-44472.195 | | E(HARM)=0.000 E(CDIH)=11.540 E(NCS )=0.000 E(NOE )=38.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35672.072 grad(E)=0.908 E(BOND)=1147.163 E(ANGL)=387.207 | | E(DIHE)=3839.803 E(IMPR)=108.736 E(VDW )=3275.543 E(ELEC)=-44480.492 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=38.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-35672.184 grad(E)=1.061 E(BOND)=1147.762 E(ANGL)=387.382 | | E(DIHE)=3839.758 E(IMPR)=109.017 E(VDW )=3276.001 E(ELEC)=-44482.077 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=38.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-35676.710 grad(E)=0.979 E(BOND)=1148.483 E(ANGL)=386.447 | | E(DIHE)=3839.800 E(IMPR)=108.670 E(VDW )=3279.102 E(ELEC)=-44489.215 | | E(HARM)=0.000 E(CDIH)=11.519 E(NCS )=0.000 E(NOE )=38.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-35676.791 grad(E)=1.117 E(BOND)=1148.743 E(ANGL)=386.402 | | E(DIHE)=3839.812 E(IMPR)=108.949 E(VDW )=3279.597 E(ELEC)=-44490.307 | | E(HARM)=0.000 E(CDIH)=11.523 E(NCS )=0.000 E(NOE )=38.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-35679.121 grad(E)=1.701 E(BOND)=1149.210 E(ANGL)=385.020 | | E(DIHE)=3839.733 E(IMPR)=110.534 E(VDW )=3283.812 E(ELEC)=-44497.481 | | E(HARM)=0.000 E(CDIH)=11.515 E(NCS )=0.000 E(NOE )=38.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-35679.874 grad(E)=1.077 E(BOND)=1148.784 E(ANGL)=385.300 | | E(DIHE)=3839.752 E(IMPR)=108.992 E(VDW )=3282.382 E(ELEC)=-44495.111 | | E(HARM)=0.000 E(CDIH)=11.507 E(NCS )=0.000 E(NOE )=38.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-35683.223 grad(E)=0.778 E(BOND)=1149.000 E(ANGL)=384.372 | | E(DIHE)=3839.674 E(IMPR)=108.612 E(VDW )=3285.211 E(ELEC)=-44500.106 | | E(HARM)=0.000 E(CDIH)=11.465 E(NCS )=0.000 E(NOE )=38.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-35683.321 grad(E)=0.909 E(BOND)=1149.186 E(ANGL)=384.268 | | E(DIHE)=3839.664 E(IMPR)=108.861 E(VDW )=3285.800 E(ELEC)=-44501.117 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=38.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35686.535 grad(E)=0.785 E(BOND)=1150.126 E(ANGL)=384.095 | | E(DIHE)=3839.715 E(IMPR)=108.507 E(VDW )=3288.442 E(ELEC)=-44507.425 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=38.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-35686.876 grad(E)=1.062 E(BOND)=1150.848 E(ANGL)=384.193 | | E(DIHE)=3839.747 E(IMPR)=108.912 E(VDW )=3289.662 E(ELEC)=-44510.253 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=38.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-35689.537 grad(E)=1.196 E(BOND)=1152.659 E(ANGL)=384.763 | | E(DIHE)=3839.646 E(IMPR)=109.157 E(VDW )=3293.638 E(ELEC)=-44519.441 | | E(HARM)=0.000 E(CDIH)=11.366 E(NCS )=0.000 E(NOE )=38.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-35689.717 grad(E)=0.931 E(BOND)=1152.169 E(ANGL)=384.566 | | E(DIHE)=3839.662 E(IMPR)=108.629 E(VDW )=3292.820 E(ELEC)=-44517.595 | | E(HARM)=0.000 E(CDIH)=11.369 E(NCS )=0.000 E(NOE )=38.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-35692.712 grad(E)=0.675 E(BOND)=1151.509 E(ANGL)=384.369 | | E(DIHE)=3839.509 E(IMPR)=108.214 E(VDW )=3295.310 E(ELEC)=-44521.621 | | E(HARM)=0.000 E(CDIH)=11.320 E(NCS )=0.000 E(NOE )=38.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-35693.193 grad(E)=0.923 E(BOND)=1151.493 E(ANGL)=384.486 | | E(DIHE)=3839.432 E(IMPR)=108.571 E(VDW )=3296.825 E(ELEC)=-44523.998 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=38.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-35695.475 grad(E)=1.246 E(BOND)=1149.635 E(ANGL)=384.075 | | E(DIHE)=3839.246 E(IMPR)=108.946 E(VDW )=3300.984 E(ELEC)=-44528.296 | | E(HARM)=0.000 E(CDIH)=11.217 E(NCS )=0.000 E(NOE )=38.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-35695.756 grad(E)=0.907 E(BOND)=1149.946 E(ANGL)=384.077 | | E(DIHE)=3839.288 E(IMPR)=108.288 E(VDW )=3299.928 E(ELEC)=-44527.229 | | E(HARM)=0.000 E(CDIH)=11.236 E(NCS )=0.000 E(NOE )=38.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35698.951 grad(E)=0.629 E(BOND)=1148.288 E(ANGL)=383.616 | | E(DIHE)=3839.043 E(IMPR)=107.445 E(VDW )=3303.135 E(ELEC)=-44530.386 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=38.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-35699.244 grad(E)=0.805 E(BOND)=1147.922 E(ANGL)=383.628 | | E(DIHE)=3838.952 E(IMPR)=107.532 E(VDW )=3304.480 E(ELEC)=-44531.670 | | E(HARM)=0.000 E(CDIH)=11.164 E(NCS )=0.000 E(NOE )=38.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-35701.932 grad(E)=0.917 E(BOND)=1148.006 E(ANGL)=384.178 | | E(DIHE)=3838.689 E(IMPR)=107.670 E(VDW )=3308.155 E(ELEC)=-44538.569 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=38.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-35701.933 grad(E)=0.898 E(BOND)=1147.989 E(ANGL)=384.158 | | E(DIHE)=3838.694 E(IMPR)=107.638 E(VDW )=3308.078 E(ELEC)=-44538.428 | | E(HARM)=0.000 E(CDIH)=11.179 E(NCS )=0.000 E(NOE )=38.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-35703.166 grad(E)=1.348 E(BOND)=1148.886 E(ANGL)=385.113 | | E(DIHE)=3838.377 E(IMPR)=108.780 E(VDW )=3311.728 E(ELEC)=-44546.072 | | E(HARM)=0.000 E(CDIH)=11.273 E(NCS )=0.000 E(NOE )=38.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-35703.677 grad(E)=0.816 E(BOND)=1148.421 E(ANGL)=384.679 | | E(DIHE)=3838.485 E(IMPR)=107.712 E(VDW )=3310.429 E(ELEC)=-44543.389 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=38.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35705.744 grad(E)=0.556 E(BOND)=1148.425 E(ANGL)=384.687 | | E(DIHE)=3838.225 E(IMPR)=107.643 E(VDW )=3312.339 E(ELEC)=-44547.061 | | E(HARM)=0.000 E(CDIH)=11.269 E(NCS )=0.000 E(NOE )=38.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-35706.228 grad(E)=0.757 E(BOND)=1148.745 E(ANGL)=384.878 | | E(DIHE)=3838.039 E(IMPR)=108.141 E(VDW )=3313.844 E(ELEC)=-44549.891 | | E(HARM)=0.000 E(CDIH)=11.302 E(NCS )=0.000 E(NOE )=38.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-35708.651 grad(E)=0.802 E(BOND)=1148.223 E(ANGL)=384.208 | | E(DIHE)=3837.865 E(IMPR)=108.206 E(VDW )=3316.702 E(ELEC)=-44553.766 | | E(HARM)=0.000 E(CDIH)=11.257 E(NCS )=0.000 E(NOE )=38.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-35708.677 grad(E)=0.890 E(BOND)=1148.223 E(ANGL)=384.172 | | E(DIHE)=3837.848 E(IMPR)=108.351 E(VDW )=3317.037 E(ELEC)=-44554.209 | | E(HARM)=0.000 E(CDIH)=11.255 E(NCS )=0.000 E(NOE )=38.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-35710.753 grad(E)=0.946 E(BOND)=1148.466 E(ANGL)=384.098 | | E(DIHE)=3837.789 E(IMPR)=107.997 E(VDW )=3320.318 E(ELEC)=-44559.129 | | E(HARM)=0.000 E(CDIH)=11.154 E(NCS )=0.000 E(NOE )=38.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-35710.802 grad(E)=0.812 E(BOND)=1148.373 E(ANGL)=384.069 | | E(DIHE)=3837.794 E(IMPR)=107.832 E(VDW )=3319.875 E(ELEC)=-44558.479 | | E(HARM)=0.000 E(CDIH)=11.166 E(NCS )=0.000 E(NOE )=38.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-35713.121 grad(E)=0.589 E(BOND)=1149.241 E(ANGL)=384.481 | | E(DIHE)=3837.449 E(IMPR)=107.404 E(VDW )=3322.297 E(ELEC)=-44563.569 | | E(HARM)=0.000 E(CDIH)=11.100 E(NCS )=0.000 E(NOE )=38.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-35713.371 grad(E)=0.772 E(BOND)=1149.864 E(ANGL)=384.808 | | E(DIHE)=3837.303 E(IMPR)=107.589 E(VDW )=3323.417 E(ELEC)=-44565.868 | | E(HARM)=0.000 E(CDIH)=11.080 E(NCS )=0.000 E(NOE )=38.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-35715.215 grad(E)=0.967 E(BOND)=1151.867 E(ANGL)=385.791 | | E(DIHE)=3837.058 E(IMPR)=108.019 E(VDW )=3326.728 E(ELEC)=-44574.085 | | E(HARM)=0.000 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=38.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-35715.296 grad(E)=0.791 E(BOND)=1151.449 E(ANGL)=385.573 | | E(DIHE)=3837.098 E(IMPR)=107.692 E(VDW )=3326.154 E(ELEC)=-44572.685 | | E(HARM)=0.000 E(CDIH)=11.091 E(NCS )=0.000 E(NOE )=38.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-35717.516 grad(E)=0.610 E(BOND)=1152.499 E(ANGL)=385.579 | | E(DIHE)=3837.184 E(IMPR)=107.411 E(VDW )=3328.987 E(ELEC)=-44578.569 | | E(HARM)=0.000 E(CDIH)=11.172 E(NCS )=0.000 E(NOE )=38.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-35717.570 grad(E)=0.705 E(BOND)=1152.791 E(ANGL)=385.638 | | E(DIHE)=3837.203 E(IMPR)=107.525 E(VDW )=3329.507 E(ELEC)=-44579.627 | | E(HARM)=0.000 E(CDIH)=11.191 E(NCS )=0.000 E(NOE )=38.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-35719.446 grad(E)=0.845 E(BOND)=1152.283 E(ANGL)=384.254 | | E(DIHE)=3837.085 E(IMPR)=108.023 E(VDW )=3332.234 E(ELEC)=-44582.652 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=38.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-35719.449 grad(E)=0.879 E(BOND)=1152.278 E(ANGL)=384.208 | | E(DIHE)=3837.080 E(IMPR)=108.087 E(VDW )=3332.347 E(ELEC)=-44582.774 | | E(HARM)=0.000 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=38.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-35721.351 grad(E)=0.753 E(BOND)=1151.751 E(ANGL)=383.142 | | E(DIHE)=3836.913 E(IMPR)=108.215 E(VDW )=3335.222 E(ELEC)=-44585.844 | | E(HARM)=0.000 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=37.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-35721.352 grad(E)=0.763 E(BOND)=1151.749 E(ANGL)=383.132 | | E(DIHE)=3836.911 E(IMPR)=108.231 E(VDW )=3335.260 E(ELEC)=-44585.884 | | E(HARM)=0.000 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=37.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35723.350 grad(E)=0.557 E(BOND)=1151.360 E(ANGL)=383.055 | | E(DIHE)=3836.749 E(IMPR)=108.038 E(VDW )=3337.616 E(ELEC)=-44589.331 | | E(HARM)=0.000 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=37.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-35723.721 grad(E)=0.774 E(BOND)=1151.343 E(ANGL)=383.156 | | E(DIHE)=3836.656 E(IMPR)=108.404 E(VDW )=3339.185 E(ELEC)=-44591.576 | | E(HARM)=0.000 E(CDIH)=11.207 E(NCS )=0.000 E(NOE )=37.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-35725.497 grad(E)=0.967 E(BOND)=1151.807 E(ANGL)=384.257 | | E(DIHE)=3836.218 E(IMPR)=108.971 E(VDW )=3343.420 E(ELEC)=-44599.151 | | E(HARM)=0.000 E(CDIH)=11.136 E(NCS )=0.000 E(NOE )=37.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-35725.616 grad(E)=0.757 E(BOND)=1151.615 E(ANGL)=383.964 | | E(DIHE)=3836.303 E(IMPR)=108.578 E(VDW )=3342.560 E(ELEC)=-44597.637 | | E(HARM)=0.000 E(CDIH)=11.146 E(NCS )=0.000 E(NOE )=37.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-35727.331 grad(E)=0.701 E(BOND)=1152.089 E(ANGL)=384.823 | | E(DIHE)=3836.109 E(IMPR)=108.543 E(VDW )=3345.932 E(ELEC)=-44603.769 | | E(HARM)=0.000 E(CDIH)=11.100 E(NCS )=0.000 E(NOE )=37.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-35727.337 grad(E)=0.663 E(BOND)=1152.042 E(ANGL)=384.766 | | E(DIHE)=3836.118 E(IMPR)=108.488 E(VDW )=3345.753 E(ELEC)=-44603.448 | | E(HARM)=0.000 E(CDIH)=11.102 E(NCS )=0.000 E(NOE )=37.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-35728.976 grad(E)=0.572 E(BOND)=1151.571 E(ANGL)=384.313 | | E(DIHE)=3835.987 E(IMPR)=108.493 E(VDW )=3348.197 E(ELEC)=-44606.503 | | E(HARM)=0.000 E(CDIH)=11.103 E(NCS )=0.000 E(NOE )=37.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-35729.077 grad(E)=0.723 E(BOND)=1151.534 E(ANGL)=384.243 | | E(DIHE)=3835.949 E(IMPR)=108.707 E(VDW )=3348.983 E(ELEC)=-44607.471 | | E(HARM)=0.000 E(CDIH)=11.110 E(NCS )=0.000 E(NOE )=37.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1299182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-35730.550 grad(E)=0.795 E(BOND)=1151.069 E(ANGL)=383.682 | | E(DIHE)=3835.503 E(IMPR)=109.179 E(VDW )=3352.136 E(ELEC)=-44611.194 | | E(HARM)=0.000 E(CDIH)=11.130 E(NCS )=0.000 E(NOE )=37.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-35730.585 grad(E)=0.682 E(BOND)=1151.090 E(ANGL)=383.728 | | E(DIHE)=3835.560 E(IMPR)=108.963 E(VDW )=3351.712 E(ELEC)=-44610.700 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35732.467 grad(E)=0.501 E(BOND)=1151.132 E(ANGL)=383.579 | | E(DIHE)=3835.331 E(IMPR)=108.774 E(VDW )=3354.130 E(ELEC)=-44614.532 | | E(HARM)=0.000 E(CDIH)=11.090 E(NCS )=0.000 E(NOE )=38.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-35732.827 grad(E)=0.700 E(BOND)=1151.471 E(ANGL)=383.670 | | E(DIHE)=3835.187 E(IMPR)=108.981 E(VDW )=3355.774 E(ELEC)=-44617.087 | | E(HARM)=0.000 E(CDIH)=11.082 E(NCS )=0.000 E(NOE )=38.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-35733.501 grad(E)=1.437 E(BOND)=1153.825 E(ANGL)=384.310 | | E(DIHE)=3835.023 E(IMPR)=110.179 E(VDW )=3359.759 E(ELEC)=-44625.835 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=38.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-35734.146 grad(E)=0.795 E(BOND)=1152.722 E(ANGL)=383.955 | | E(DIHE)=3835.087 E(IMPR)=109.019 E(VDW )=3358.104 E(ELEC)=-44622.240 | | E(HARM)=0.000 E(CDIH)=10.998 E(NCS )=0.000 E(NOE )=38.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-35735.905 grad(E)=0.500 E(BOND)=1154.407 E(ANGL)=384.247 | | E(DIHE)=3835.029 E(IMPR)=108.595 E(VDW )=3360.367 E(ELEC)=-44627.807 | | E(HARM)=0.000 E(CDIH)=10.923 E(NCS )=0.000 E(NOE )=38.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-35736.125 grad(E)=0.635 E(BOND)=1155.451 E(ANGL)=384.523 | | E(DIHE)=3835.006 E(IMPR)=108.669 E(VDW )=3361.516 E(ELEC)=-44630.586 | | E(HARM)=0.000 E(CDIH)=10.897 E(NCS )=0.000 E(NOE )=38.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-35737.810 grad(E)=0.521 E(BOND)=1155.789 E(ANGL)=383.949 | | E(DIHE)=3835.056 E(IMPR)=108.383 E(VDW )=3363.510 E(ELEC)=-44633.901 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=38.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-35738.019 grad(E)=0.713 E(BOND)=1156.130 E(ANGL)=383.770 | | E(DIHE)=3835.091 E(IMPR)=108.554 E(VDW )=3364.518 E(ELEC)=-44635.545 | | E(HARM)=0.000 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=38.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-35739.235 grad(E)=0.972 E(BOND)=1155.720 E(ANGL)=383.167 | | E(DIHE)=3835.059 E(IMPR)=108.471 E(VDW )=3367.486 E(ELEC)=-44638.760 | | E(HARM)=0.000 E(CDIH)=10.983 E(NCS )=0.000 E(NOE )=38.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-35739.414 grad(E)=0.690 E(BOND)=1155.729 E(ANGL)=383.261 | | E(DIHE)=3835.065 E(IMPR)=108.177 E(VDW )=3366.695 E(ELEC)=-44637.916 | | E(HARM)=0.000 E(CDIH)=10.963 E(NCS )=0.000 E(NOE )=38.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-35740.972 grad(E)=0.539 E(BOND)=1155.308 E(ANGL)=383.048 | | E(DIHE)=3835.020 E(IMPR)=107.988 E(VDW )=3368.665 E(ELEC)=-44640.641 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=38.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-35741.032 grad(E)=0.647 E(BOND)=1155.282 E(ANGL)=383.041 | | E(DIHE)=3835.014 E(IMPR)=108.120 E(VDW )=3369.142 E(ELEC)=-44641.289 | | E(HARM)=0.000 E(CDIH)=10.991 E(NCS )=0.000 E(NOE )=38.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-35742.737 grad(E)=0.559 E(BOND)=1155.436 E(ANGL)=383.423 | | E(DIHE)=3835.127 E(IMPR)=107.982 E(VDW )=3371.344 E(ELEC)=-44645.788 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=38.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-35742.807 grad(E)=0.678 E(BOND)=1155.572 E(ANGL)=383.582 | | E(DIHE)=3835.158 E(IMPR)=108.117 E(VDW )=3371.897 E(ELEC)=-44646.899 | | E(HARM)=0.000 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=38.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-35744.258 grad(E)=0.776 E(BOND)=1155.782 E(ANGL)=384.313 | | E(DIHE)=3835.149 E(IMPR)=108.301 E(VDW )=3374.716 E(ELEC)=-44652.400 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=38.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-35744.308 grad(E)=0.648 E(BOND)=1155.695 E(ANGL)=384.166 | | E(DIHE)=3835.148 E(IMPR)=108.100 E(VDW )=3374.276 E(ELEC)=-44651.555 | | E(HARM)=0.000 E(CDIH)=11.105 E(NCS )=0.000 E(NOE )=38.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35746.026 grad(E)=0.473 E(BOND)=1155.137 E(ANGL)=384.435 | | E(DIHE)=3834.906 E(IMPR)=107.814 E(VDW )=3376.442 E(ELEC)=-44654.637 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=38.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-35746.146 grad(E)=0.595 E(BOND)=1155.107 E(ANGL)=384.624 | | E(DIHE)=3834.828 E(IMPR)=107.896 E(VDW )=3377.196 E(ELEC)=-44655.688 | | E(HARM)=0.000 E(CDIH)=11.133 E(NCS )=0.000 E(NOE )=38.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-35747.030 grad(E)=1.061 E(BOND)=1154.190 E(ANGL)=384.165 | | E(DIHE)=3834.729 E(IMPR)=108.508 E(VDW )=3379.842 E(ELEC)=-44658.191 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=38.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-35747.230 grad(E)=0.720 E(BOND)=1154.384 E(ANGL)=384.253 | | E(DIHE)=3834.757 E(IMPR)=108.006 E(VDW )=3379.040 E(ELEC)=-44657.443 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=38.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-35748.556 grad(E)=0.470 E(BOND)=1154.033 E(ANGL)=383.819 | | E(DIHE)=3834.714 E(IMPR)=107.798 E(VDW )=3380.964 E(ELEC)=-44659.536 | | E(HARM)=0.000 E(CDIH)=11.021 E(NCS )=0.000 E(NOE )=38.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-35748.626 grad(E)=0.568 E(BOND)=1154.021 E(ANGL)=383.745 | | E(DIHE)=3834.704 E(IMPR)=107.894 E(VDW )=3381.523 E(ELEC)=-44660.135 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=38.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-35749.855 grad(E)=0.446 E(BOND)=1154.521 E(ANGL)=383.830 | | E(DIHE)=3834.593 E(IMPR)=107.909 E(VDW )=3383.118 E(ELEC)=-44663.443 | | E(HARM)=0.000 E(CDIH)=11.078 E(NCS )=0.000 E(NOE )=38.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-35750.114 grad(E)=0.647 E(BOND)=1155.040 E(ANGL)=384.001 | | E(DIHE)=3834.518 E(IMPR)=108.239 E(VDW )=3384.273 E(ELEC)=-44665.806 | | E(HARM)=0.000 E(CDIH)=11.131 E(NCS )=0.000 E(NOE )=38.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-35751.226 grad(E)=0.782 E(BOND)=1156.344 E(ANGL)=384.675 | | E(DIHE)=3834.558 E(IMPR)=108.399 E(VDW )=3387.111 E(ELEC)=-44671.970 | | E(HARM)=0.000 E(CDIH)=11.263 E(NCS )=0.000 E(NOE )=38.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-35751.302 grad(E)=0.610 E(BOND)=1156.020 E(ANGL)=384.501 | | E(DIHE)=3834.548 E(IMPR)=108.175 E(VDW )=3386.532 E(ELEC)=-44670.726 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=38.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-35752.650 grad(E)=0.475 E(BOND)=1156.281 E(ANGL)=384.557 | | E(DIHE)=3834.614 E(IMPR)=107.986 E(VDW )=3388.567 E(ELEC)=-44674.237 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=38.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-35752.762 grad(E)=0.613 E(BOND)=1156.486 E(ANGL)=384.643 | | E(DIHE)=3834.642 E(IMPR)=108.127 E(VDW )=3389.357 E(ELEC)=-44675.580 | | E(HARM)=0.000 E(CDIH)=11.204 E(NCS )=0.000 E(NOE )=38.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-35753.937 grad(E)=0.783 E(BOND)=1156.302 E(ANGL)=384.053 | | E(DIHE)=3834.571 E(IMPR)=108.448 E(VDW )=3392.118 E(ELEC)=-44678.831 | | E(HARM)=0.000 E(CDIH)=11.068 E(NCS )=0.000 E(NOE )=38.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-35753.983 grad(E)=0.647 E(BOND)=1156.284 E(ANGL)=384.116 | | E(DIHE)=3834.581 E(IMPR)=108.248 E(VDW )=3391.662 E(ELEC)=-44678.301 | | E(HARM)=0.000 E(CDIH)=11.089 E(NCS )=0.000 E(NOE )=38.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-35755.294 grad(E)=0.519 E(BOND)=1156.278 E(ANGL)=383.694 | | E(DIHE)=3834.629 E(IMPR)=107.998 E(VDW )=3393.817 E(ELEC)=-44681.056 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=38.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-35755.301 grad(E)=0.558 E(BOND)=1156.300 E(ANGL)=383.675 | | E(DIHE)=3834.633 E(IMPR)=108.033 E(VDW )=3393.989 E(ELEC)=-44681.272 | | E(HARM)=0.000 E(CDIH)=11.006 E(NCS )=0.000 E(NOE )=38.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35756.623 grad(E)=0.398 E(BOND)=1156.770 E(ANGL)=383.749 | | E(DIHE)=3834.665 E(IMPR)=107.765 E(VDW )=3395.444 E(ELEC)=-44684.442 | | E(HARM)=0.000 E(CDIH)=11.078 E(NCS )=0.000 E(NOE )=38.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-35756.804 grad(E)=0.533 E(BOND)=1157.193 E(ANGL)=383.895 | | E(DIHE)=3834.687 E(IMPR)=107.833 E(VDW )=3396.229 E(ELEC)=-44686.120 | | E(HARM)=0.000 E(CDIH)=11.123 E(NCS )=0.000 E(NOE )=38.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-35757.739 grad(E)=0.881 E(BOND)=1157.661 E(ANGL)=384.156 | | E(DIHE)=3834.590 E(IMPR)=108.229 E(VDW )=3398.183 E(ELEC)=-44690.211 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=38.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-35757.844 grad(E)=0.656 E(BOND)=1157.477 E(ANGL)=384.050 | | E(DIHE)=3834.612 E(IMPR)=107.930 E(VDW )=3397.705 E(ELEC)=-44689.226 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=38.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-35758.891 grad(E)=0.538 E(BOND)=1157.402 E(ANGL)=384.131 | | E(DIHE)=3834.555 E(IMPR)=107.746 E(VDW )=3399.083 E(ELEC)=-44691.531 | | E(HARM)=0.000 E(CDIH)=11.269 E(NCS )=0.000 E(NOE )=38.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-35758.891 grad(E)=0.542 E(BOND)=1157.403 E(ANGL)=384.132 | | E(DIHE)=3834.554 E(IMPR)=107.748 E(VDW )=3399.093 E(ELEC)=-44691.547 | | E(HARM)=0.000 E(CDIH)=11.269 E(NCS )=0.000 E(NOE )=38.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-35759.879 grad(E)=0.423 E(BOND)=1156.582 E(ANGL)=383.752 | | E(DIHE)=3834.565 E(IMPR)=107.609 E(VDW )=3399.883 E(ELEC)=-44692.014 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=38.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-35760.042 grad(E)=0.595 E(BOND)=1156.197 E(ANGL)=383.591 | | E(DIHE)=3834.577 E(IMPR)=107.758 E(VDW )=3400.368 E(ELEC)=-44692.291 | | E(HARM)=0.000 E(CDIH)=11.230 E(NCS )=0.000 E(NOE )=38.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-35761.004 grad(E)=0.650 E(BOND)=1155.254 E(ANGL)=383.177 | | E(DIHE)=3834.603 E(IMPR)=107.889 E(VDW )=3401.611 E(ELEC)=-44693.283 | | E(HARM)=0.000 E(CDIH)=11.144 E(NCS )=0.000 E(NOE )=38.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-35761.031 grad(E)=0.552 E(BOND)=1155.354 E(ANGL)=383.214 | | E(DIHE)=3834.599 E(IMPR)=107.768 E(VDW )=3401.433 E(ELEC)=-44693.145 | | E(HARM)=0.000 E(CDIH)=11.155 E(NCS )=0.000 E(NOE )=38.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35762.085 grad(E)=0.437 E(BOND)=1155.283 E(ANGL)=383.334 | | E(DIHE)=3834.573 E(IMPR)=107.739 E(VDW )=3402.456 E(ELEC)=-44695.167 | | E(HARM)=0.000 E(CDIH)=11.061 E(NCS )=0.000 E(NOE )=38.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-35762.150 grad(E)=0.549 E(BOND)=1155.332 E(ANGL)=383.418 | | E(DIHE)=3834.569 E(IMPR)=107.867 E(VDW )=3402.788 E(ELEC)=-44695.810 | | E(HARM)=0.000 E(CDIH)=11.033 E(NCS )=0.000 E(NOE )=38.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-35763.037 grad(E)=0.667 E(BOND)=1155.908 E(ANGL)=383.687 | | E(DIHE)=3834.524 E(IMPR)=108.189 E(VDW )=3404.277 E(ELEC)=-44699.271 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=38.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-35763.076 grad(E)=0.545 E(BOND)=1155.771 E(ANGL)=383.617 | | E(DIHE)=3834.531 E(IMPR)=108.015 E(VDW )=3404.020 E(ELEC)=-44698.683 | | E(HARM)=0.000 E(CDIH)=10.966 E(NCS )=0.000 E(NOE )=38.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-35764.143 grad(E)=0.420 E(BOND)=1156.350 E(ANGL)=383.594 | | E(DIHE)=3834.487 E(IMPR)=108.025 E(VDW )=3405.203 E(ELEC)=-44701.479 | | E(HARM)=0.000 E(CDIH)=10.960 E(NCS )=0.000 E(NOE )=38.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-35764.180 grad(E)=0.497 E(BOND)=1156.536 E(ANGL)=383.622 | | E(DIHE)=3834.479 E(IMPR)=108.129 E(VDW )=3405.470 E(ELEC)=-44702.100 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=38.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-35765.258 grad(E)=0.444 E(BOND)=1156.532 E(ANGL)=382.816 | | E(DIHE)=3834.476 E(IMPR)=108.187 E(VDW )=3406.621 E(ELEC)=-44703.683 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=38.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-35765.289 grad(E)=0.524 E(BOND)=1156.584 E(ANGL)=382.686 | | E(DIHE)=3834.477 E(IMPR)=108.289 E(VDW )=3406.856 E(ELEC)=-44703.999 | | E(HARM)=0.000 E(CDIH)=11.060 E(NCS )=0.000 E(NOE )=38.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-35765.960 grad(E)=0.836 E(BOND)=1156.537 E(ANGL)=381.930 | | E(DIHE)=3834.308 E(IMPR)=108.653 E(VDW )=3408.333 E(ELEC)=-44705.615 | | E(HARM)=0.000 E(CDIH)=11.115 E(NCS )=0.000 E(NOE )=38.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-35766.084 grad(E)=0.580 E(BOND)=1156.491 E(ANGL)=382.108 | | E(DIHE)=3834.355 E(IMPR)=108.341 E(VDW )=3407.910 E(ELEC)=-44705.159 | | E(HARM)=0.000 E(CDIH)=11.098 E(NCS )=0.000 E(NOE )=38.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-35767.040 grad(E)=0.403 E(BOND)=1156.850 E(ANGL)=382.032 | | E(DIHE)=3834.239 E(IMPR)=108.055 E(VDW )=3409.020 E(ELEC)=-44707.119 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=38.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-35767.081 grad(E)=0.482 E(BOND)=1156.992 E(ANGL)=382.045 | | E(DIHE)=3834.212 E(IMPR)=108.089 E(VDW )=3409.305 E(ELEC)=-44707.613 | | E(HARM)=0.000 E(CDIH)=11.095 E(NCS )=0.000 E(NOE )=38.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-35767.927 grad(E)=0.465 E(BOND)=1157.771 E(ANGL)=382.395 | | E(DIHE)=3834.207 E(IMPR)=107.966 E(VDW )=3410.238 E(ELEC)=-44710.349 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=38.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-35767.973 grad(E)=0.584 E(BOND)=1158.047 E(ANGL)=382.528 | | E(DIHE)=3834.207 E(IMPR)=108.044 E(VDW )=3410.514 E(ELEC)=-44711.147 | | E(HARM)=0.000 E(CDIH)=11.013 E(NCS )=0.000 E(NOE )=38.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-35768.839 grad(E)=0.487 E(BOND)=1158.921 E(ANGL)=382.961 | | E(DIHE)=3834.094 E(IMPR)=107.871 E(VDW )=3411.666 E(ELEC)=-44714.150 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=38.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-35768.839 grad(E)=0.473 E(BOND)=1158.890 E(ANGL)=382.945 | | E(DIHE)=3834.097 E(IMPR)=107.861 E(VDW )=3411.633 E(ELEC)=-44714.065 | | E(HARM)=0.000 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=38.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-35769.634 grad(E)=0.374 E(BOND)=1158.528 E(ANGL)=382.725 | | E(DIHE)=3834.025 E(IMPR)=107.808 E(VDW )=3412.257 E(ELEC)=-44714.773 | | E(HARM)=0.000 E(CDIH)=10.951 E(NCS )=0.000 E(NOE )=38.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-35769.801 grad(E)=0.542 E(BOND)=1158.386 E(ANGL)=382.640 | | E(DIHE)=3833.976 E(IMPR)=107.960 E(VDW )=3412.710 E(ELEC)=-44715.274 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=38.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-35770.514 grad(E)=0.584 E(BOND)=1157.403 E(ANGL)=382.350 | | E(DIHE)=3833.973 E(IMPR)=107.888 E(VDW )=3413.832 E(ELEC)=-44715.800 | | E(HARM)=0.000 E(CDIH)=10.994 E(NCS )=0.000 E(NOE )=38.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-35770.565 grad(E)=0.451 E(BOND)=1157.566 E(ANGL)=382.386 | | E(DIHE)=3833.972 E(IMPR)=107.776 E(VDW )=3413.598 E(ELEC)=-44715.694 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=38.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-35771.351 grad(E)=0.313 E(BOND)=1157.044 E(ANGL)=382.363 | | E(DIHE)=3833.952 E(IMPR)=107.718 E(VDW )=3414.219 E(ELEC)=-44716.487 | | E(HARM)=0.000 E(CDIH)=11.000 E(NCS )=0.000 E(NOE )=38.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-35771.611 grad(E)=0.431 E(BOND)=1156.727 E(ANGL)=382.457 | | E(DIHE)=3833.939 E(IMPR)=107.831 E(VDW )=3414.848 E(ELEC)=-44717.269 | | E(HARM)=0.000 E(CDIH)=11.023 E(NCS )=0.000 E(NOE )=38.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-35772.396 grad(E)=0.616 E(BOND)=1157.137 E(ANGL)=383.173 | | E(DIHE)=3834.113 E(IMPR)=107.915 E(VDW )=3415.684 E(ELEC)=-44720.241 | | E(HARM)=0.000 E(CDIH)=11.023 E(NCS )=0.000 E(NOE )=38.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-35772.422 grad(E)=0.520 E(BOND)=1157.043 E(ANGL)=383.045 | | E(DIHE)=3834.085 E(IMPR)=107.819 E(VDW )=3415.556 E(ELEC)=-44719.796 | | E(HARM)=0.000 E(CDIH)=11.023 E(NCS )=0.000 E(NOE )=38.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-35773.114 grad(E)=0.585 E(BOND)=1157.319 E(ANGL)=383.462 | | E(DIHE)=3834.172 E(IMPR)=107.860 E(VDW )=3416.156 E(ELEC)=-44721.846 | | E(HARM)=0.000 E(CDIH)=11.002 E(NCS )=0.000 E(NOE )=38.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-35773.129 grad(E)=0.506 E(BOND)=1157.263 E(ANGL)=383.396 | | E(DIHE)=3834.161 E(IMPR)=107.789 E(VDW )=3416.078 E(ELEC)=-44721.586 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=38.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-35773.895 grad(E)=0.397 E(BOND)=1157.030 E(ANGL)=383.188 | | E(DIHE)=3834.139 E(IMPR)=107.823 E(VDW )=3416.532 E(ELEC)=-44722.292 | | E(HARM)=0.000 E(CDIH)=10.971 E(NCS )=0.000 E(NOE )=38.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-35773.912 grad(E)=0.457 E(BOND)=1157.016 E(ANGL)=383.167 | | E(DIHE)=3834.137 E(IMPR)=107.897 E(VDW )=3416.614 E(ELEC)=-44722.415 | | E(HARM)=0.000 E(CDIH)=10.966 E(NCS )=0.000 E(NOE )=38.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-35774.603 grad(E)=0.452 E(BOND)=1156.601 E(ANGL)=382.530 | | E(DIHE)=3834.172 E(IMPR)=107.982 E(VDW )=3417.104 E(ELEC)=-44722.579 | | E(HARM)=0.000 E(CDIH)=10.936 E(NCS )=0.000 E(NOE )=38.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-35774.608 grad(E)=0.492 E(BOND)=1156.576 E(ANGL)=382.478 | | E(DIHE)=3834.175 E(IMPR)=108.025 E(VDW )=3417.152 E(ELEC)=-44722.594 | | E(HARM)=0.000 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=38.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-35775.323 grad(E)=0.433 E(BOND)=1156.711 E(ANGL)=381.980 | | E(DIHE)=3834.288 E(IMPR)=107.935 E(VDW )=3417.696 E(ELEC)=-44723.456 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=38.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-35775.324 grad(E)=0.445 E(BOND)=1156.719 E(ANGL)=381.969 | | E(DIHE)=3834.291 E(IMPR)=107.944 E(VDW )=3417.711 E(ELEC)=-44723.480 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=38.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35776.028 grad(E)=0.405 E(BOND)=1157.628 E(ANGL)=382.050 | | E(DIHE)=3834.319 E(IMPR)=107.849 E(VDW )=3418.115 E(ELEC)=-44725.494 | | E(HARM)=0.000 E(CDIH)=10.973 E(NCS )=0.000 E(NOE )=38.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-35776.063 grad(E)=0.500 E(BOND)=1157.917 E(ANGL)=382.098 | | E(DIHE)=3834.327 E(IMPR)=107.912 E(VDW )=3418.229 E(ELEC)=-44726.047 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=38.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-35776.764 grad(E)=0.434 E(BOND)=1159.250 E(ANGL)=382.516 | | E(DIHE)=3834.279 E(IMPR)=107.666 E(VDW )=3418.716 E(ELEC)=-44728.677 | | E(HARM)=0.000 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=38.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-35776.765 grad(E)=0.412 E(BOND)=1159.177 E(ANGL)=382.491 | | E(DIHE)=3834.281 E(IMPR)=107.657 E(VDW )=3418.692 E(ELEC)=-44728.550 | | E(HARM)=0.000 E(CDIH)=11.028 E(NCS )=0.000 E(NOE )=38.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-35777.471 grad(E)=0.292 E(BOND)=1159.173 E(ANGL)=382.347 | | E(DIHE)=3834.233 E(IMPR)=107.549 E(VDW )=3418.971 E(ELEC)=-44729.173 | | E(HARM)=0.000 E(CDIH)=11.002 E(NCS )=0.000 E(NOE )=38.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-35777.687 grad(E)=0.408 E(BOND)=1159.329 E(ANGL)=382.312 | | E(DIHE)=3834.192 E(IMPR)=107.604 E(VDW )=3419.242 E(ELEC)=-44729.750 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=38.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-35778.337 grad(E)=0.634 E(BOND)=1158.507 E(ANGL)=381.747 | | E(DIHE)=3834.205 E(IMPR)=107.791 E(VDW )=3419.683 E(ELEC)=-44729.521 | | E(HARM)=0.000 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=38.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-35778.391 grad(E)=0.489 E(BOND)=1158.639 E(ANGL)=381.842 | | E(DIHE)=3834.200 E(IMPR)=107.637 E(VDW )=3419.584 E(ELEC)=-44729.573 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=38.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-35778.956 grad(E)=0.548 E(BOND)=1158.168 E(ANGL)=381.670 | | E(DIHE)=3834.278 E(IMPR)=107.805 E(VDW )=3419.815 E(ELEC)=-44729.892 | | E(HARM)=0.000 E(CDIH)=10.845 E(NCS )=0.000 E(NOE )=38.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-35778.980 grad(E)=0.451 E(BOND)=1158.223 E(ANGL)=381.685 | | E(DIHE)=3834.264 E(IMPR)=107.701 E(VDW )=3419.775 E(ELEC)=-44729.840 | | E(HARM)=0.000 E(CDIH)=10.854 E(NCS )=0.000 E(NOE )=38.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-35779.607 grad(E)=0.348 E(BOND)=1158.167 E(ANGL)=381.949 | | E(DIHE)=3834.313 E(IMPR)=107.648 E(VDW )=3419.903 E(ELEC)=-44730.779 | | E(HARM)=0.000 E(CDIH)=10.832 E(NCS )=0.000 E(NOE )=38.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-35779.653 grad(E)=0.441 E(BOND)=1158.190 E(ANGL)=382.068 | | E(DIHE)=3834.333 E(IMPR)=107.729 E(VDW )=3419.951 E(ELEC)=-44731.108 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=38.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-35780.204 grad(E)=0.495 E(BOND)=1158.231 E(ANGL)=382.534 | | E(DIHE)=3834.388 E(IMPR)=107.688 E(VDW )=3420.067 E(ELEC)=-44732.307 | | E(HARM)=0.000 E(CDIH)=10.814 E(NCS )=0.000 E(NOE )=38.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-35780.217 grad(E)=0.428 E(BOND)=1158.209 E(ANGL)=382.463 | | E(DIHE)=3834.380 E(IMPR)=107.640 E(VDW )=3420.050 E(ELEC)=-44732.153 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=38.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35780.840 grad(E)=0.336 E(BOND)=1157.919 E(ANGL)=382.407 | | E(DIHE)=3834.401 E(IMPR)=107.532 E(VDW )=3420.078 E(ELEC)=-44732.394 | | E(HARM)=0.000 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=38.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-35780.859 grad(E)=0.397 E(BOND)=1157.886 E(ANGL)=382.414 | | E(DIHE)=3834.406 E(IMPR)=107.568 E(VDW )=3420.085 E(ELEC)=-44732.444 | | E(HARM)=0.000 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=38.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.319 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.289 E(NOE)= 4.175 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.068 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.168 E(NOE)= 1.411 ========== spectrum 1 restraint 180 ========== set-i-atoms 35 MET HE1 35 MET HE2 35 MET HE3 set-j-atoms 86 ASN HB2 R= 4.767 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.157 E(NOE)= 1.232 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.294 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.144 E(NOE)= 1.036 ========== spectrum 1 restraint 330 ========== set-i-atoms 35 MET HE1 35 MET HE2 35 MET HE3 set-j-atoms 90 VAL HG11 90 VAL HG12 90 VAL HG13 R= 3.807 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.137 E(NOE)= 0.941 ========== spectrum 1 restraint 431 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HG R= 4.261 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.171 E(NOE)= 1.460 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.189 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.549 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.179 E(NOE)= 1.599 ========== spectrum 1 restraint 671 ========== set-i-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 set-j-atoms 84 LEU HN R= 4.790 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.110 E(NOE)= 0.600 ========== spectrum 1 restraint 758 ========== set-i-atoms 67 GLU HA set-j-atoms 69 GLY HN R= 4.825 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 800 ========== set-i-atoms 74 LYS HD1 set-j-atoms 75 VAL HN R= 5.302 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.152 E(NOE)= 1.160 ========== spectrum 1 restraint 1047 ========== set-i-atoms 133 GLU HB1 set-j-atoms 134 GLU HN R= 4.046 NOE= 0.00 (- 0.00/+ 3.88) Delta= -0.166 E(NOE)= 1.371 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.021 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 1302 ========== set-i-atoms 26 PHE HD1 26 PHE HD2 set-j-atoms 35 MET HG1 35 MET HG2 R= 4.568 NOE= 0.00 (- 0.00/+ 4.44) Delta= -0.128 E(NOE)= 0.816 ========== spectrum 1 restraint 1362 ========== set-i-atoms 35 MET HG1 35 MET HG2 set-j-atoms 87 LEU HD11 87 LEU HD12 87 LEU HD13 87 LEU HD21 87 LEU HD22 87 LEU HD23 R= 4.170 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.118 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.128 E(NOE)= 0.823 ========== spectrum 1 restraint 1491 ========== set-i-atoms 51 GLN HB1 51 GLN HB2 set-j-atoms 53 PHE HD1 53 PHE HD2 R= 4.080 NOE= 0.00 (- 0.00/+ 3.94) Delta= -0.140 E(NOE)= 0.977 ========== spectrum 1 restraint 1498 ========== set-i-atoms 51 GLN HG1 51 GLN HG2 set-j-atoms 71 VAL HG11 71 VAL HG12 71 VAL HG13 71 VAL HG21 71 VAL HG22 71 VAL HG23 R= 4.047 NOE= 0.00 (- 0.00/+ 3.86) Delta= -0.187 E(NOE)= 1.741 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.319 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.289 E(NOE)= 4.175 ========== spectrum 1 restraint 1897 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 139 HIS HN R= 4.729 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.141 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.101 E(NOE)= 0.510 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 20 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 20 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 20.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.196536E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 ======================================== 90 VAL C 91 GLU N 91 GLU CA 91 GLU C Dihedral= -83.103 Energy= 0.011 C= 1.000 Equil= -67.000 Delta= 6.103 Range= 10.000 Exponent= 2 ======================================== 130 TRP N 130 TRP CA 130 TRP C 131 ASN N Dihedral= 162.070 Energy= 0.011 C= 1.000 Equil= 140.000 Delta= -6.070 Range= 16.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 2 RMS deviation= 0.969 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.968990 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 2.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 51 CB | 51 CG ) 1.462 1.520 -0.058 0.854 250.000 ( 68 CB | 68 CG ) 1.466 1.520 -0.054 0.733 250.000 ( 129 C | 130 N ) 1.273 1.329 -0.056 0.772 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.194193E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 HN | 15 N | 15 CA ) 113.837 119.237 -5.399 0.444 50.000 ( 15 CB | 15 CG | 15 HG ) 102.121 109.249 -7.128 0.774 50.000 ( 36 N | 36 CA | 36 HA ) 101.024 108.051 -7.026 0.752 50.000 ( 36 HA | 36 CA | 36 C ) 102.069 108.991 -6.922 0.730 50.000 ( 36 CB | 36 CA | 36 C ) 116.431 110.109 6.321 3.043 250.000 ( 51 HB2 | 51 CB | 51 CG ) 102.846 108.724 -5.878 0.526 50.000 ( 51 CB | 51 CG | 51 HG1 ) 100.998 108.724 -7.726 0.909 50.000 ( 51 HG2 | 51 CG | 51 CD ) 115.354 108.588 6.766 0.697 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.917 120.002 -5.084 0.394 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 113.575 120.002 -6.427 0.629 50.000 ( 58 CZ | 58 NH1 | 58 HH11) 125.200 119.999 5.200 0.412 50.000 ( 58 HH11| 58 NH1 | 58 HH12) 113.156 120.002 -6.846 0.714 50.000 ( 68 CD | 68 CE | 68 HE1 ) 101.187 108.724 -7.536 0.865 50.000 ( 76 N | 76 CA | 76 C ) 106.041 111.140 -5.098 1.980 250.000 ( 92 N | 92 CA | 92 C ) 118.213 112.500 5.713 2.486 250.000 ( 131 N | 131 CA | 131 C ) 116.381 111.140 5.242 2.092 250.000 ( 133 CA | 133 CB | 133 HB1 ) 103.299 109.283 -5.984 0.545 50.000 ( 134 HN | 134 N | 134 CA ) 124.375 119.237 5.138 0.402 50.000 ( 165 N | 165 CA | 165 C ) 103.513 111.140 -7.626 4.429 250.000 ( 165 C | 166 N | 166 CA ) 126.705 121.654 5.050 1.942 250.000 ( 173 N | 173 CA | 173 C ) 106.055 111.140 -5.085 1.969 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.040 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04022 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -172.818 180.000 -7.182 1.571 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -173.791 180.000 -6.209 1.174 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -172.361 180.000 -7.639 1.777 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) 174.897 180.000 5.103 0.793 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.997 180.000 -5.003 0.762 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -170.781 180.000 -9.219 2.589 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 173.911 180.000 6.089 1.129 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 171.853 180.000 8.147 2.022 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 173.099 180.000 6.901 1.451 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 174.818 180.000 5.182 0.818 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -172.509 180.000 -7.491 1.709 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.188 180.000 7.812 1.859 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.369 180.000 5.631 0.966 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 174.078 180.000 5.922 1.068 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -171.467 180.000 -8.533 2.218 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -169.716 180.000 -10.284 3.222 100.000 0 ( 114 CA | 114 C | 115 N | 115 CA ) 174.980 180.000 5.020 0.768 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.370 180.000 -8.630 2.269 100.000 0 ( 126 CA | 126 C | 127 N | 127 CA ) 174.061 180.000 5.939 1.074 100.000 0 ( 127 CA | 127 C | 128 N | 128 CA ) -174.284 180.000 -5.716 0.995 100.000 0 ( 131 CA | 131 C | 132 N | 132 CA ) 170.503 180.000 9.497 2.747 100.000 0 ( 133 CA | 133 C | 134 N | 134 CA ) 173.147 180.000 6.853 1.430 100.000 0 ( 147 CA | 147 C | 148 N | 148 CA ) 174.681 180.000 5.319 0.862 100.000 0 ( 155 CA | 155 C | 156 N | 156 CA ) -174.418 180.000 -5.582 0.949 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) 173.800 180.000 6.200 1.171 100.000 0 ( 162 CA | 162 C | 163 N | 163 CA ) 173.882 180.000 6.118 1.140 100.000 0 ( 164 CA | 164 C | 165 N | 165 CA ) 173.105 180.000 6.895 1.448 100.000 0 ( 165 CA | 165 C | 166 N | 166 CA ) -173.743 180.000 -6.257 1.193 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 28 RMS deviation= 1.369 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.36866 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 28.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9334 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9334 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15666 exclusions, 7197 interactions(1-4) and 8469 GB exclusions NBONDS: found 267997 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-5944.296 grad(E)=2.571 E(BOND)=88.505 E(ANGL)=296.628 | | E(DIHE)=766.881 E(IMPR)=107.568 E(VDW )=-688.466 E(ELEC)=-6564.638 | | E(HARM)=0.000 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=38.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 2794 atoms have been selected out of 9334 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_18.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 9334 current= 0 HEAP: maximum use= 3604625 current use= 822672 X-PLOR: total CPU time= 7815.8898 s X-PLOR: entry time at 11:43:33 4-Feb-06 X-PLOR: exit time at 13:54:00 4-Feb-06