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 11:31:42 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.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_8.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4297.55 COOR>REMARK E-NOE_restraints: 34.6561 COOR>REMARK E-CDIH_restraints: 8.06325 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.866754E-02 COOR>REMARK RMS-CDIH_restraints: 0.836819 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 1 18 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 11:32:24 created by user: COOR>ATOM 1 HA1 GLY 1 66.961 3.128 -16.443 1.00 38.77 COOR>ATOM 2 HA2 GLY 1 67.684 3.608 -17.972 1.00 38.77 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 69.060000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.991000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.630000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.331000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 9.722000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.070000 X-PLOR>evaluate ($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= 2845(MAXA= 36000) NBOND= 2862(MAXB= 36000) NTHETA= 5130(MAXT= 36000) NGRP= 192(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= 3493(MAXA= 36000) NBOND= 3294(MAXB= 36000) NTHETA= 5346(MAXT= 36000) NGRP= 408(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= 3025(MAXA= 36000) NBOND= 2982(MAXB= 36000) NTHETA= 5190(MAXT= 36000) NGRP= 252(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= 3673(MAXA= 36000) NBOND= 3414(MAXB= 36000) NTHETA= 5406(MAXT= 36000) NGRP= 468(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= 3049(MAXA= 36000) NBOND= 2998(MAXB= 36000) NTHETA= 5198(MAXT= 36000) NGRP= 260(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= 3697(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 5414(MAXT= 36000) NGRP= 476(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= 3049(MAXA= 36000) NBOND= 2998(MAXB= 36000) NTHETA= 5198(MAXT= 36000) NGRP= 260(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= 3697(MAXA= 36000) NBOND= 3430(MAXB= 36000) NTHETA= 5414(MAXT= 36000) NGRP= 476(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= 3079(MAXA= 36000) NBOND= 3018(MAXB= 36000) NTHETA= 5208(MAXT= 36000) NGRP= 270(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= 3727(MAXA= 36000) NBOND= 3450(MAXB= 36000) NTHETA= 5424(MAXT= 36000) NGRP= 486(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= 3223(MAXA= 36000) NBOND= 3114(MAXB= 36000) NTHETA= 5256(MAXT= 36000) NGRP= 318(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= 3871(MAXA= 36000) NBOND= 3546(MAXB= 36000) NTHETA= 5472(MAXT= 36000) NGRP= 534(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= 3229(MAXA= 36000) NBOND= 3118(MAXB= 36000) NTHETA= 5258(MAXT= 36000) NGRP= 320(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= 3877(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 5474(MAXT= 36000) NGRP= 536(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= 3229(MAXA= 36000) NBOND= 3118(MAXB= 36000) NTHETA= 5258(MAXT= 36000) NGRP= 320(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= 3877(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 5474(MAXT= 36000) NGRP= 536(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= 3229(MAXA= 36000) NBOND= 3118(MAXB= 36000) NTHETA= 5258(MAXT= 36000) NGRP= 320(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= 3877(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 5474(MAXT= 36000) NGRP= 536(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= 3229(MAXA= 36000) NBOND= 3118(MAXB= 36000) NTHETA= 5258(MAXT= 36000) NGRP= 320(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= 3877(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 5474(MAXT= 36000) NGRP= 536(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= 3229(MAXA= 36000) NBOND= 3118(MAXB= 36000) NTHETA= 5258(MAXT= 36000) NGRP= 320(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= 3877(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 5474(MAXT= 36000) NGRP= 536(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= 3277(MAXA= 36000) NBOND= 3150(MAXB= 36000) NTHETA= 5274(MAXT= 36000) NGRP= 336(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= 3925(MAXA= 36000) NBOND= 3582(MAXB= 36000) NTHETA= 5490(MAXT= 36000) NGRP= 552(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= 3439(MAXA= 36000) NBOND= 3258(MAXB= 36000) NTHETA= 5328(MAXT= 36000) NGRP= 390(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= 4087(MAXA= 36000) NBOND= 3690(MAXB= 36000) NTHETA= 5544(MAXT= 36000) NGRP= 606(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= 3520(MAXA= 36000) NBOND= 3312(MAXB= 36000) NTHETA= 5355(MAXT= 36000) NGRP= 417(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= 4168(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 5571(MAXT= 36000) NGRP= 633(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= 3520(MAXA= 36000) NBOND= 3312(MAXB= 36000) NTHETA= 5355(MAXT= 36000) NGRP= 417(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= 4168(MAXA= 36000) NBOND= 3744(MAXB= 36000) NTHETA= 5571(MAXT= 36000) NGRP= 633(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= 3598(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 5381(MAXT= 36000) NGRP= 443(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= 4246(MAXA= 36000) NBOND= 3796(MAXB= 36000) NTHETA= 5597(MAXT= 36000) NGRP= 659(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= 3832(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 5459(MAXT= 36000) NGRP= 521(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= 4480(MAXA= 36000) NBOND= 3952(MAXB= 36000) NTHETA= 5675(MAXT= 36000) NGRP= 737(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= 4069(MAXA= 36000) NBOND= 3678(MAXB= 36000) NTHETA= 5538(MAXT= 36000) NGRP= 600(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= 4717(MAXA= 36000) NBOND= 4110(MAXB= 36000) NTHETA= 5754(MAXT= 36000) NGRP= 816(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= 4096(MAXA= 36000) NBOND= 3696(MAXB= 36000) NTHETA= 5547(MAXT= 36000) NGRP= 609(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= 4744(MAXA= 36000) NBOND= 4128(MAXB= 36000) NTHETA= 5763(MAXT= 36000) NGRP= 825(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= 4108(MAXA= 36000) NBOND= 3704(MAXB= 36000) NTHETA= 5551(MAXT= 36000) NGRP= 613(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= 4756(MAXA= 36000) NBOND= 4136(MAXB= 36000) NTHETA= 5767(MAXT= 36000) NGRP= 829(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= 4300(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 5615(MAXT= 36000) NGRP= 677(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= 4948(MAXA= 36000) NBOND= 4264(MAXB= 36000) NTHETA= 5831(MAXT= 36000) NGRP= 893(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= 4555(MAXA= 36000) NBOND= 4002(MAXB= 36000) NTHETA= 5700(MAXT= 36000) NGRP= 762(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4573(MAXA= 36000) NBOND= 4014(MAXB= 36000) NTHETA= 5706(MAXT= 36000) NGRP= 768(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= 5221(MAXA= 36000) NBOND= 4446(MAXB= 36000) NTHETA= 5922(MAXT= 36000) NGRP= 984(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= 4573(MAXA= 36000) NBOND= 4014(MAXB= 36000) NTHETA= 5706(MAXT= 36000) NGRP= 768(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= 5221(MAXA= 36000) NBOND= 4446(MAXB= 36000) NTHETA= 5922(MAXT= 36000) NGRP= 984(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= 4573(MAXA= 36000) NBOND= 4014(MAXB= 36000) NTHETA= 5706(MAXT= 36000) NGRP= 768(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= 5221(MAXA= 36000) NBOND= 4446(MAXB= 36000) NTHETA= 5922(MAXT= 36000) NGRP= 984(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= 4573(MAXA= 36000) NBOND= 4014(MAXB= 36000) NTHETA= 5706(MAXT= 36000) NGRP= 768(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= 5221(MAXA= 36000) NBOND= 4446(MAXB= 36000) NTHETA= 5922(MAXT= 36000) NGRP= 984(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= 4573(MAXA= 36000) NBOND= 4014(MAXB= 36000) NTHETA= 5706(MAXT= 36000) NGRP= 768(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= 5221(MAXA= 36000) NBOND= 4446(MAXB= 36000) NTHETA= 5922(MAXT= 36000) NGRP= 984(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= 4726(MAXA= 36000) NBOND= 4116(MAXB= 36000) NTHETA= 5757(MAXT= 36000) NGRP= 819(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= 5374(MAXA= 36000) NBOND= 4548(MAXB= 36000) NTHETA= 5973(MAXT= 36000) NGRP= 1035(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5566(MAXA= 36000) NBOND= 4676(MAXB= 36000) NTHETA= 6037(MAXT= 36000) NGRP= 1099(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= 5026(MAXA= 36000) NBOND= 4316(MAXB= 36000) NTHETA= 5857(MAXT= 36000) NGRP= 919(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= 5674(MAXA= 36000) NBOND= 4748(MAXB= 36000) NTHETA= 6073(MAXT= 36000) NGRP= 1135(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= 5026(MAXA= 36000) NBOND= 4316(MAXB= 36000) NTHETA= 5857(MAXT= 36000) NGRP= 919(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= 5674(MAXA= 36000) NBOND= 4748(MAXB= 36000) NTHETA= 6073(MAXT= 36000) NGRP= 1135(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= 5224(MAXA= 36000) NBOND= 4448(MAXB= 36000) NTHETA= 5923(MAXT= 36000) NGRP= 985(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= 5872(MAXA= 36000) NBOND= 4880(MAXB= 36000) NTHETA= 6139(MAXT= 36000) NGRP= 1201(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= 5458(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 6001(MAXT= 36000) NGRP= 1063(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= 6106(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 6217(MAXT= 36000) NGRP= 1279(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= 5458(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 6001(MAXT= 36000) NGRP= 1063(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= 6106(MAXA= 36000) NBOND= 5036(MAXB= 36000) NTHETA= 6217(MAXT= 36000) NGRP= 1279(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= 5515(MAXA= 36000) NBOND= 4642(MAXB= 36000) NTHETA= 6020(MAXT= 36000) NGRP= 1082(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= 6163(MAXA= 36000) NBOND= 5074(MAXB= 36000) NTHETA= 6236(MAXT= 36000) NGRP= 1298(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= 5731(MAXA= 36000) NBOND= 4786(MAXB= 36000) NTHETA= 6092(MAXT= 36000) NGRP= 1154(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= 6379(MAXA= 36000) NBOND= 5218(MAXB= 36000) NTHETA= 6308(MAXT= 36000) NGRP= 1370(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= 5836(MAXA= 36000) NBOND= 4856(MAXB= 36000) NTHETA= 6127(MAXT= 36000) NGRP= 1189(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= 6484(MAXA= 36000) NBOND= 5288(MAXB= 36000) NTHETA= 6343(MAXT= 36000) NGRP= 1405(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= 5836(MAXA= 36000) NBOND= 4856(MAXB= 36000) NTHETA= 6127(MAXT= 36000) NGRP= 1189(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= 6484(MAXA= 36000) NBOND= 5288(MAXB= 36000) NTHETA= 6343(MAXT= 36000) NGRP= 1405(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= 5836(MAXA= 36000) NBOND= 4856(MAXB= 36000) NTHETA= 6127(MAXT= 36000) NGRP= 1189(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= 6484(MAXA= 36000) NBOND= 5288(MAXB= 36000) NTHETA= 6343(MAXT= 36000) NGRP= 1405(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= 5836(MAXA= 36000) NBOND= 4856(MAXB= 36000) NTHETA= 6127(MAXT= 36000) NGRP= 1189(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= 6484(MAXA= 36000) NBOND= 5288(MAXB= 36000) NTHETA= 6343(MAXT= 36000) NGRP= 1405(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= 5836(MAXA= 36000) NBOND= 4856(MAXB= 36000) NTHETA= 6127(MAXT= 36000) NGRP= 1189(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= 6484(MAXA= 36000) NBOND= 5288(MAXB= 36000) NTHETA= 6343(MAXT= 36000) NGRP= 1405(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= 5836(MAXA= 36000) NBOND= 4856(MAXB= 36000) NTHETA= 6127(MAXT= 36000) NGRP= 1189(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= 6484(MAXA= 36000) NBOND= 5288(MAXB= 36000) NTHETA= 6343(MAXT= 36000) NGRP= 1405(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= 6169(MAXA= 36000) NBOND= 5078(MAXB= 36000) NTHETA= 6238(MAXT= 36000) NGRP= 1300(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= 6817(MAXA= 36000) NBOND= 5510(MAXB= 36000) NTHETA= 6454(MAXT= 36000) NGRP= 1516(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= 6235(MAXA= 36000) NBOND= 5122(MAXB= 36000) NTHETA= 6260(MAXT= 36000) NGRP= 1322(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= 6883(MAXA= 36000) NBOND= 5554(MAXB= 36000) NTHETA= 6476(MAXT= 36000) NGRP= 1538(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= 6235(MAXA= 36000) NBOND= 5122(MAXB= 36000) NTHETA= 6260(MAXT= 36000) NGRP= 1322(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= 6883(MAXA= 36000) NBOND= 5554(MAXB= 36000) NTHETA= 6476(MAXT= 36000) NGRP= 1538(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= 6406(MAXA= 36000) NBOND= 5236(MAXB= 36000) NTHETA= 6317(MAXT= 36000) NGRP= 1379(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= 7054(MAXA= 36000) NBOND= 5668(MAXB= 36000) NTHETA= 6533(MAXT= 36000) NGRP= 1595(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= 6466(MAXA= 36000) NBOND= 5276(MAXB= 36000) NTHETA= 6337(MAXT= 36000) NGRP= 1399(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= 7114(MAXA= 36000) NBOND= 5708(MAXB= 36000) NTHETA= 6553(MAXT= 36000) NGRP= 1615(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= 6658(MAXA= 36000) NBOND= 5404(MAXB= 36000) NTHETA= 6401(MAXT= 36000) NGRP= 1463(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= 7306(MAXA= 36000) NBOND= 5836(MAXB= 36000) NTHETA= 6617(MAXT= 36000) NGRP= 1679(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= 6658(MAXA= 36000) NBOND= 5404(MAXB= 36000) NTHETA= 6401(MAXT= 36000) NGRP= 1463(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= 7306(MAXA= 36000) NBOND= 5836(MAXB= 36000) NTHETA= 6617(MAXT= 36000) NGRP= 1679(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= 6730(MAXA= 36000) NBOND= 5452(MAXB= 36000) NTHETA= 6425(MAXT= 36000) NGRP= 1487(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= 7378(MAXA= 36000) NBOND= 5884(MAXB= 36000) NTHETA= 6641(MAXT= 36000) NGRP= 1703(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= 6916(MAXA= 36000) NBOND= 5576(MAXB= 36000) NTHETA= 6487(MAXT= 36000) NGRP= 1549(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= 7564(MAXA= 36000) NBOND= 6008(MAXB= 36000) NTHETA= 6703(MAXT= 36000) NGRP= 1765(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= 7009(MAXA= 36000) NBOND= 5638(MAXB= 36000) NTHETA= 6518(MAXT= 36000) NGRP= 1580(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= 7657(MAXA= 36000) NBOND= 6070(MAXB= 36000) NTHETA= 6734(MAXT= 36000) NGRP= 1796(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= 7009(MAXA= 36000) NBOND= 5638(MAXB= 36000) NTHETA= 6518(MAXT= 36000) NGRP= 1580(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= 7657(MAXA= 36000) NBOND= 6070(MAXB= 36000) NTHETA= 6734(MAXT= 36000) NGRP= 1796(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= 7009(MAXA= 36000) NBOND= 5638(MAXB= 36000) NTHETA= 6518(MAXT= 36000) NGRP= 1580(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= 7657(MAXA= 36000) NBOND= 6070(MAXB= 36000) NTHETA= 6734(MAXT= 36000) NGRP= 1796(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= 7009(MAXA= 36000) NBOND= 5638(MAXB= 36000) NTHETA= 6518(MAXT= 36000) NGRP= 1580(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= 7657(MAXA= 36000) NBOND= 6070(MAXB= 36000) NTHETA= 6734(MAXT= 36000) NGRP= 1796(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= 7009(MAXA= 36000) NBOND= 5638(MAXB= 36000) NTHETA= 6518(MAXT= 36000) NGRP= 1580(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= 7657(MAXA= 36000) NBOND= 6070(MAXB= 36000) NTHETA= 6734(MAXT= 36000) NGRP= 1796(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= 7009(MAXA= 36000) NBOND= 5638(MAXB= 36000) NTHETA= 6518(MAXT= 36000) NGRP= 1580(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= 7657(MAXA= 36000) NBOND= 6070(MAXB= 36000) NTHETA= 6734(MAXT= 36000) NGRP= 1796(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= 7024(MAXA= 36000) NBOND= 5648(MAXB= 36000) NTHETA= 6523(MAXT= 36000) NGRP= 1585(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= 7672(MAXA= 36000) NBOND= 6080(MAXB= 36000) NTHETA= 6739(MAXT= 36000) NGRP= 1801(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= 7096(MAXA= 36000) NBOND= 5696(MAXB= 36000) NTHETA= 6547(MAXT= 36000) NGRP= 1609(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= 7744(MAXA= 36000) NBOND= 6128(MAXB= 36000) NTHETA= 6763(MAXT= 36000) NGRP= 1825(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= 7096(MAXA= 36000) NBOND= 5696(MAXB= 36000) NTHETA= 6547(MAXT= 36000) NGRP= 1609(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= 7744(MAXA= 36000) NBOND= 6128(MAXB= 36000) NTHETA= 6763(MAXT= 36000) NGRP= 1825(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= 7096(MAXA= 36000) NBOND= 5696(MAXB= 36000) NTHETA= 6547(MAXT= 36000) NGRP= 1609(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= 7744(MAXA= 36000) NBOND= 6128(MAXB= 36000) NTHETA= 6763(MAXT= 36000) NGRP= 1825(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= 7267(MAXA= 36000) NBOND= 5810(MAXB= 36000) NTHETA= 6604(MAXT= 36000) NGRP= 1666(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= 7915(MAXA= 36000) NBOND= 6242(MAXB= 36000) NTHETA= 6820(MAXT= 36000) NGRP= 1882(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= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(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= 8143(MAXA= 36000) NBOND= 6394(MAXB= 36000) NTHETA= 6896(MAXT= 36000) NGRP= 1958(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= 7507(MAXA= 36000) NBOND= 5970(MAXB= 36000) NTHETA= 6684(MAXT= 36000) NGRP= 1746(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= 8155(MAXA= 36000) NBOND= 6402(MAXB= 36000) NTHETA= 6900(MAXT= 36000) NGRP= 1962(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= 7507(MAXA= 36000) NBOND= 5970(MAXB= 36000) NTHETA= 6684(MAXT= 36000) NGRP= 1746(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= 8155(MAXA= 36000) NBOND= 6402(MAXB= 36000) NTHETA= 6900(MAXT= 36000) NGRP= 1962(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= 7630(MAXA= 36000) NBOND= 6052(MAXB= 36000) NTHETA= 6725(MAXT= 36000) NGRP= 1787(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= 8278(MAXA= 36000) NBOND= 6484(MAXB= 36000) NTHETA= 6941(MAXT= 36000) NGRP= 2003(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= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7747(MAXA= 36000) NBOND= 6130(MAXB= 36000) NTHETA= 6764(MAXT= 36000) NGRP= 1826(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7870(MAXA= 36000) NBOND= 6212(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1867(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= 8518(MAXA= 36000) NBOND= 6644(MAXB= 36000) NTHETA= 7021(MAXT= 36000) NGRP= 2083(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= 8005(MAXA= 36000) NBOND= 6302(MAXB= 36000) NTHETA= 6850(MAXT= 36000) NGRP= 1912(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= 8653(MAXA= 36000) NBOND= 6734(MAXB= 36000) NTHETA= 7066(MAXT= 36000) NGRP= 2128(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= 8005(MAXA= 36000) NBOND= 6302(MAXB= 36000) NTHETA= 6850(MAXT= 36000) NGRP= 1912(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= 8653(MAXA= 36000) NBOND= 6734(MAXB= 36000) NTHETA= 7066(MAXT= 36000) NGRP= 2128(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= 8005(MAXA= 36000) NBOND= 6302(MAXB= 36000) NTHETA= 6850(MAXT= 36000) NGRP= 1912(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= 8653(MAXA= 36000) NBOND= 6734(MAXB= 36000) NTHETA= 7066(MAXT= 36000) NGRP= 2128(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= 8095(MAXA= 36000) NBOND= 6362(MAXB= 36000) NTHETA= 6880(MAXT= 36000) NGRP= 1942(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= 8743(MAXA= 36000) NBOND= 6794(MAXB= 36000) NTHETA= 7096(MAXT= 36000) NGRP= 2158(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8239(MAXA= 36000) NBOND= 6458(MAXB= 36000) NTHETA= 6928(MAXT= 36000) NGRP= 1990(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= 8887(MAXA= 36000) NBOND= 6890(MAXB= 36000) NTHETA= 7144(MAXT= 36000) NGRP= 2206(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= 8257(MAXA= 36000) NBOND= 6470(MAXB= 36000) NTHETA= 6934(MAXT= 36000) NGRP= 1996(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= 8905(MAXA= 36000) NBOND= 6902(MAXB= 36000) NTHETA= 7150(MAXT= 36000) NGRP= 2212(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= 8338(MAXA= 36000) NBOND= 6524(MAXB= 36000) NTHETA= 6961(MAXT= 36000) NGRP= 2023(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= 8986(MAXA= 36000) NBOND= 6956(MAXB= 36000) NTHETA= 7177(MAXT= 36000) NGRP= 2239(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= 8338(MAXA= 36000) NBOND= 6524(MAXB= 36000) NTHETA= 6961(MAXT= 36000) NGRP= 2023(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= 8986(MAXA= 36000) NBOND= 6956(MAXB= 36000) NTHETA= 7177(MAXT= 36000) NGRP= 2239(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= 8338(MAXA= 36000) NBOND= 6524(MAXB= 36000) NTHETA= 6961(MAXT= 36000) NGRP= 2023(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= 8986(MAXA= 36000) NBOND= 6956(MAXB= 36000) NTHETA= 7177(MAXT= 36000) NGRP= 2239(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= 8341(MAXA= 36000) NBOND= 6526(MAXB= 36000) NTHETA= 6962(MAXT= 36000) NGRP= 2024(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= 8989(MAXA= 36000) NBOND= 6958(MAXB= 36000) NTHETA= 7178(MAXT= 36000) NGRP= 2240(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= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(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= 9034(MAXA= 36000) NBOND= 6988(MAXB= 36000) NTHETA= 7193(MAXT= 36000) NGRP= 2255(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= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(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= 9034(MAXA= 36000) NBOND= 6988(MAXB= 36000) NTHETA= 7193(MAXT= 36000) NGRP= 2255(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= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(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= 9034(MAXA= 36000) NBOND= 6988(MAXB= 36000) NTHETA= 7193(MAXT= 36000) NGRP= 2255(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= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(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= 9034(MAXA= 36000) NBOND= 6988(MAXB= 36000) NTHETA= 7193(MAXT= 36000) NGRP= 2255(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= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(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= 9034(MAXA= 36000) NBOND= 6988(MAXB= 36000) NTHETA= 7193(MAXT= 36000) NGRP= 2255(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= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(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= 9034(MAXA= 36000) NBOND= 6988(MAXB= 36000) NTHETA= 7193(MAXT= 36000) NGRP= 2255(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= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(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= 8386(MAXA= 36000) NBOND= 6556(MAXB= 36000) NTHETA= 6977(MAXT= 36000) NGRP= 2039(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 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 3 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 1 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN: 2 atoms have been selected out of 8386 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 8386 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8386 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8386 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 8386 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 5592 atoms have been selected out of 8386 SELRPN: 5592 atoms have been selected out of 8386 SELRPN: 5592 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 8386 SELRPN: 2794 atoms have been selected out of 8386 SELRPN: 2794 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 16776 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 816386 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16704.881 grad(E)=10.200 E(BOND)=2.908 E(ANGL)=4.952 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1214.294 E(ELEC)=-19181.236 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16797.923 grad(E)=9.046 E(BOND)=5.666 E(ANGL)=9.021 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1206.128 E(ELEC)=-19272.938 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-17065.904 grad(E)=7.573 E(BOND)=150.270 E(ANGL)=217.226 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1157.684 E(ELEC)=-19845.285 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17333.257 grad(E)=5.767 E(BOND)=348.046 E(ANGL)=95.665 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1124.798 E(ELEC)=-20155.967 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17452.784 grad(E)=6.352 E(BOND)=728.509 E(ANGL)=19.424 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1088.042 E(ELEC)=-20542.958 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17832.673 grad(E)=5.663 E(BOND)=796.916 E(ANGL)=24.311 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1093.923 E(ELEC)=-21002.023 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-18069.191 grad(E)=8.473 E(BOND)=1286.316 E(ANGL)=61.277 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1128.395 E(ELEC)=-21799.379 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-18639.667 grad(E)=12.061 E(BOND)=1059.254 E(ANGL)=170.063 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1221.970 E(ELEC)=-22345.155 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-18643.822 grad(E)=11.218 E(BOND)=1059.658 E(ANGL)=134.796 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1210.906 E(ELEC)=-22303.383 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-19295.693 grad(E)=8.578 E(BOND)=980.863 E(ANGL)=108.549 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1288.542 E(ELEC)=-22927.848 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-19296.141 grad(E)=8.755 E(BOND)=984.488 E(ANGL)=117.532 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1291.906 E(ELEC)=-22944.268 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-19539.663 grad(E)=7.269 E(BOND)=573.909 E(ANGL)=91.514 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1275.835 E(ELEC)=-22735.121 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-19558.560 grad(E)=5.725 E(BOND)=635.577 E(ANGL)=53.069 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1278.440 E(ELEC)=-22779.846 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-19672.144 grad(E)=4.777 E(BOND)=496.857 E(ANGL)=25.029 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1274.729 E(ELEC)=-22722.959 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19700.373 grad(E)=5.565 E(BOND)=416.084 E(ANGL)=33.895 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1272.513 E(ELEC)=-22677.065 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-19801.627 grad(E)=6.257 E(BOND)=308.613 E(ANGL)=168.463 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1247.146 E(ELEC)=-22780.050 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19806.476 grad(E)=5.538 E(BOND)=323.260 E(ANGL)=126.889 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1251.117 E(ELEC)=-22761.943 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19970.525 grad(E)=5.241 E(BOND)=259.789 E(ANGL)=119.267 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1235.483 E(ELEC)=-22839.265 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 816865 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-20118.150 grad(E)=7.138 E(BOND)=293.223 E(ANGL)=123.339 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1218.882 E(ELEC)=-23007.794 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-20418.908 grad(E)=8.192 E(BOND)=557.122 E(ANGL)=92.886 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1162.115 E(ELEC)=-23485.232 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-20419.339 grad(E)=8.015 E(BOND)=542.520 E(ANGL)=88.389 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1163.364 E(ELEC)=-23467.812 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-20615.734 grad(E)=6.252 E(BOND)=930.847 E(ANGL)=57.827 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1096.327 E(ELEC)=-23954.936 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-20642.719 grad(E)=4.959 E(BOND)=793.011 E(ANGL)=28.326 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1111.123 E(ELEC)=-23829.380 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-20715.320 grad(E)=4.445 E(BOND)=704.082 E(ANGL)=29.903 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1104.147 E(ELEC)=-23807.652 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-20752.655 grad(E)=5.076 E(BOND)=629.451 E(ANGL)=46.084 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1095.149 E(ELEC)=-23777.539 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-20842.366 grad(E)=6.397 E(BOND)=464.378 E(ANGL)=86.845 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1100.287 E(ELEC)=-23748.076 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-20846.101 grad(E)=5.712 E(BOND)=486.200 E(ANGL)=67.565 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1098.853 E(ELEC)=-23752.920 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-20979.970 grad(E)=5.178 E(BOND)=429.730 E(ANGL)=72.527 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1122.174 E(ELEC)=-23858.602 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-21009.760 grad(E)=5.856 E(BOND)=433.181 E(ANGL)=96.673 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1148.818 E(ELEC)=-23942.633 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-21036.153 grad(E)=8.653 E(BOND)=422.205 E(ANGL)=132.607 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1166.335 E(ELEC)=-24011.500 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-21098.111 grad(E)=5.091 E(BOND)=416.199 E(ANGL)=53.656 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1157.306 E(ELEC)=-23979.472 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-21194.815 grad(E)=4.421 E(BOND)=451.379 E(ANGL)=42.160 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1166.826 E(ELEC)=-24109.381 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-21277.974 grad(E)=5.887 E(BOND)=641.073 E(ANGL)=70.878 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1201.557 E(ELEC)=-24445.682 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-21283.954 grad(E)=5.151 E(BOND)=591.154 E(ANGL)=55.189 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1193.363 E(ELEC)=-24377.861 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 817599 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-21422.794 grad(E)=5.995 E(BOND)=796.916 E(ANGL)=69.919 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1261.566 E(ELEC)=-24805.395 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21424.057 grad(E)=5.712 E(BOND)=770.036 E(ANGL)=63.452 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1253.616 E(ELEC)=-24765.361 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-21569.716 grad(E)=6.009 E(BOND)=669.895 E(ANGL)=57.691 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1334.460 E(ELEC)=-24885.962 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-21571.934 grad(E)=5.554 E(BOND)=673.378 E(ANGL)=48.773 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1324.617 E(ELEC)=-24872.902 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-21710.437 grad(E)=4.613 E(BOND)=555.577 E(ANGL)=52.368 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1386.945 E(ELEC)=-24959.528 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21713.124 grad(E)=4.803 E(BOND)=547.327 E(ANGL)=60.154 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1398.606 E(ELEC)=-24973.413 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- 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 8386 X-PLOR> vector do (refx=x) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 8386 SELRPN: 0 atoms have been selected out of 8386 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 25158 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 817963 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 =-21713.124 grad(E)=4.803 E(BOND)=547.327 E(ANGL)=60.154 | | E(DIHE)=1211.463 E(IMPR)=0.018 E(VDW )=1398.606 E(ELEC)=-24973.413 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=34.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21722.909 grad(E)=4.600 E(BOND)=544.055 E(ANGL)=58.235 | | E(DIHE)=1211.228 E(IMPR)=0.019 E(VDW )=1395.394 E(ELEC)=-24974.195 | | E(HARM)=0.001 E(CDIH)=7.834 E(NCS )=0.000 E(NOE )=34.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-21791.600 grad(E)=3.353 E(BOND)=527.361 E(ANGL)=46.606 | | E(DIHE)=1209.114 E(IMPR)=0.065 E(VDW )=1366.905 E(ELEC)=-24981.202 | | E(HARM)=0.125 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=33.321 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21829.148 grad(E)=4.530 E(BOND)=544.337 E(ANGL)=48.304 | | E(DIHE)=1206.024 E(IMPR)=0.279 E(VDW )=1326.425 E(ELEC)=-24991.387 | | E(HARM)=0.676 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=31.632 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-21993.754 grad(E)=3.419 E(BOND)=526.269 E(ANGL)=64.233 | | E(DIHE)=1201.165 E(IMPR)=1.875 E(VDW )=1252.716 E(ELEC)=-25075.508 | | E(HARM)=2.717 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=27.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22085.618 grad(E)=5.291 E(BOND)=596.605 E(ANGL)=116.992 | | E(DIHE)=1194.261 E(IMPR)=7.029 E(VDW )=1155.559 E(ELEC)=-25198.875 | | E(HARM)=9.317 E(CDIH)=10.865 E(NCS )=0.000 E(NOE )=22.629 | | 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= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-22322.644 grad(E)=6.389 E(BOND)=554.798 E(ANGL)=251.792 | | E(DIHE)=1183.636 E(IMPR)=26.413 E(VDW )=1041.840 E(ELEC)=-25444.061 | | E(HARM)=32.146 E(CDIH)=14.002 E(NCS )=0.000 E(NOE )=16.790 | | 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= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-22324.231 grad(E)=5.892 E(BOND)=545.495 E(ANGL)=237.939 | | E(DIHE)=1184.342 E(IMPR)=24.519 E(VDW )=1049.037 E(ELEC)=-25425.820 | | E(HARM)=29.850 E(CDIH)=13.267 E(NCS )=0.000 E(NOE )=17.141 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-22504.057 grad(E)=5.176 E(BOND)=458.779 E(ANGL)=321.352 | | E(DIHE)=1173.309 E(IMPR)=50.094 E(VDW )=987.786 E(ELEC)=-25586.943 | | E(HARM)=64.825 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=13.663 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-22515.134 grad(E)=4.057 E(BOND)=444.050 E(ANGL)=297.022 | | E(DIHE)=1175.206 E(IMPR)=44.415 E(VDW )=997.262 E(ELEC)=-25556.124 | | E(HARM)=56.753 E(CDIH)=12.074 E(NCS )=0.000 E(NOE )=14.209 | | 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= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-22617.151 grad(E)=3.381 E(BOND)=472.581 E(ANGL)=305.184 | | E(DIHE)=1171.912 E(IMPR)=49.795 E(VDW )=982.467 E(ELEC)=-25687.772 | | E(HARM)=69.455 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=13.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-22620.428 grad(E)=3.947 E(BOND)=493.477 E(ANGL)=309.243 | | E(DIHE)=1171.235 E(IMPR)=51.039 E(VDW )=979.672 E(ELEC)=-25715.939 | | E(HARM)=72.464 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=13.601 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-22729.231 grad(E)=3.431 E(BOND)=599.553 E(ANGL)=275.843 | | E(DIHE)=1169.542 E(IMPR)=52.042 E(VDW )=968.793 E(ELEC)=-25897.078 | | E(HARM)=85.659 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=14.029 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-22731.060 grad(E)=3.825 E(BOND)=625.880 E(ANGL)=273.316 | | E(DIHE)=1169.321 E(IMPR)=52.295 E(VDW )=967.443 E(ELEC)=-25923.836 | | E(HARM)=87.854 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=14.116 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-22804.186 grad(E)=4.320 E(BOND)=692.566 E(ANGL)=216.363 | | E(DIHE)=1168.141 E(IMPR)=50.050 E(VDW )=965.420 E(ELEC)=-26018.444 | | E(HARM)=101.455 E(CDIH)=4.777 E(NCS )=0.000 E(NOE )=15.486 | | 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= -0.0001 ----------------------- | Etotal =-22810.558 grad(E)=3.372 E(BOND)=661.886 E(ANGL)=224.114 | | E(DIHE)=1168.342 E(IMPR)=50.352 E(VDW )=965.511 E(ELEC)=-25997.528 | | E(HARM)=98.096 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=15.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-22890.460 grad(E)=2.893 E(BOND)=624.210 E(ANGL)=204.012 | | E(DIHE)=1167.972 E(IMPR)=47.192 E(VDW )=971.820 E(ELEC)=-26029.996 | | E(HARM)=104.272 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=16.176 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-22901.450 grad(E)=3.820 E(BOND)=624.453 E(ANGL)=201.491 | | E(DIHE)=1167.932 E(IMPR)=45.964 E(VDW )=975.869 E(ELEC)=-26047.225 | | E(HARM)=108.207 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=16.853 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-22982.023 grad(E)=3.206 E(BOND)=531.309 E(ANGL)=193.043 | | E(DIHE)=1169.115 E(IMPR)=42.500 E(VDW )=994.298 E(ELEC)=-26057.272 | | E(HARM)=118.736 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=19.086 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-22983.068 grad(E)=2.895 E(BOND)=534.484 E(ANGL)=191.757 | | E(DIHE)=1168.952 E(IMPR)=42.728 E(VDW )=992.209 E(ELEC)=-26056.272 | | E(HARM)=117.489 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=18.829 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-23029.396 grad(E)=2.731 E(BOND)=480.181 E(ANGL)=175.548 | | E(DIHE)=1168.751 E(IMPR)=40.960 E(VDW )=1001.913 E(ELEC)=-26043.921 | | E(HARM)=122.615 E(CDIH)=5.220 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-23029.445 grad(E)=2.809 E(BOND)=479.544 E(ANGL)=175.223 | | E(DIHE)=1168.747 E(IMPR)=40.911 E(VDW )=1002.264 E(ELEC)=-26043.502 | | E(HARM)=122.809 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=19.357 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-23089.257 grad(E)=2.469 E(BOND)=469.216 E(ANGL)=168.148 | | E(DIHE)=1167.624 E(IMPR)=39.984 E(VDW )=1008.729 E(ELEC)=-26094.841 | | E(HARM)=128.753 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=19.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 818342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-23097.220 grad(E)=3.338 E(BOND)=479.536 E(ANGL)=169.416 | | E(DIHE)=1167.088 E(IMPR)=39.705 E(VDW )=1012.657 E(ELEC)=-26121.533 | | E(HARM)=132.382 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=19.078 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-23178.597 grad(E)=2.670 E(BOND)=497.190 E(ANGL)=173.155 | | E(DIHE)=1166.014 E(IMPR)=40.000 E(VDW )=1023.296 E(ELEC)=-26246.831 | | E(HARM)=144.980 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=18.757 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-23181.985 grad(E)=3.195 E(BOND)=511.983 E(ANGL)=178.855 | | E(DIHE)=1165.786 E(IMPR)=40.256 E(VDW )=1026.477 E(ELEC)=-26278.196 | | E(HARM)=148.651 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=18.749 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-23237.363 grad(E)=3.726 E(BOND)=551.993 E(ANGL)=186.235 | | E(DIHE)=1162.322 E(IMPR)=42.726 E(VDW )=1038.453 E(ELEC)=-26411.525 | | E(HARM)=168.852 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=18.359 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-23242.478 grad(E)=2.844 E(BOND)=530.986 E(ANGL)=180.686 | | E(DIHE)=1163.060 E(IMPR)=42.034 E(VDW )=1035.384 E(ELEC)=-26381.562 | | E(HARM)=163.903 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=18.397 | | E(COUP)=0.000 E(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 =-23297.375 grad(E)=2.508 E(BOND)=563.049 E(ANGL)=192.931 | | E(DIHE)=1160.348 E(IMPR)=44.294 E(VDW )=1042.177 E(ELEC)=-26499.523 | | E(HARM)=177.948 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=17.908 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-23298.778 grad(E)=2.895 E(BOND)=575.663 E(ANGL)=196.699 | | E(DIHE)=1159.863 E(IMPR)=44.792 E(VDW )=1043.630 E(ELEC)=-26521.626 | | E(HARM)=180.779 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=17.842 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-23362.174 grad(E)=2.823 E(BOND)=602.339 E(ANGL)=205.428 | | E(DIHE)=1157.510 E(IMPR)=48.697 E(VDW )=1053.080 E(ELEC)=-26650.110 | | E(HARM)=199.978 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=17.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-23363.273 grad(E)=3.199 E(BOND)=612.444 E(ANGL)=208.165 | | E(DIHE)=1157.180 E(IMPR)=49.376 E(VDW )=1054.682 E(ELEC)=-26669.467 | | E(HARM)=203.088 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=17.056 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-23441.851 grad(E)=2.823 E(BOND)=595.600 E(ANGL)=207.624 | | E(DIHE)=1153.678 E(IMPR)=55.055 E(VDW )=1059.430 E(ELEC)=-26764.140 | | E(HARM)=229.128 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=16.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-23445.866 grad(E)=3.477 E(BOND)=602.907 E(ANGL)=211.447 | | E(DIHE)=1152.759 E(IMPR)=56.894 E(VDW )=1061.351 E(ELEC)=-26791.071 | | E(HARM)=237.167 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=16.590 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-23528.420 grad(E)=3.182 E(BOND)=578.565 E(ANGL)=246.462 | | E(DIHE)=1149.150 E(IMPR)=65.405 E(VDW )=1067.421 E(ELEC)=-26936.447 | | E(HARM)=276.897 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=17.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-23528.427 grad(E)=3.154 E(BOND)=578.290 E(ANGL)=245.952 | | E(DIHE)=1149.181 E(IMPR)=65.318 E(VDW )=1067.339 E(ELEC)=-26935.098 | | E(HARM)=276.501 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=17.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 818975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-23587.273 grad(E)=3.180 E(BOND)=554.142 E(ANGL)=268.509 | | E(DIHE)=1147.388 E(IMPR)=70.627 E(VDW )=1081.235 E(ELEC)=-27042.661 | | E(HARM)=309.760 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=18.450 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-23587.950 grad(E)=2.878 E(BOND)=551.697 E(ANGL)=265.196 | | E(DIHE)=1147.551 E(IMPR)=70.082 E(VDW )=1079.762 E(ELEC)=-27032.261 | | E(HARM)=306.381 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=18.312 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-23644.722 grad(E)=2.553 E(BOND)=526.232 E(ANGL)=260.763 | | E(DIHE)=1145.709 E(IMPR)=71.488 E(VDW )=1091.349 E(ELEC)=-27093.212 | | E(HARM)=330.517 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=18.945 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-23646.976 grad(E)=3.022 E(BOND)=528.310 E(ANGL)=261.756 | | E(DIHE)=1145.281 E(IMPR)=71.916 E(VDW )=1094.397 E(ELEC)=-27108.055 | | E(HARM)=336.704 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=19.131 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 25158 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23983.680 grad(E)=3.122 E(BOND)=528.310 E(ANGL)=261.756 | | E(DIHE)=1145.281 E(IMPR)=71.916 E(VDW )=1094.397 E(ELEC)=-27108.055 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=19.131 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-23993.003 grad(E)=2.717 E(BOND)=525.320 E(ANGL)=261.301 | | E(DIHE)=1145.122 E(IMPR)=71.929 E(VDW )=1093.301 E(ELEC)=-27112.328 | | E(HARM)=0.003 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=19.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-24020.554 grad(E)=2.272 E(BOND)=533.541 E(ANGL)=261.616 | | E(DIHE)=1144.125 E(IMPR)=72.055 E(VDW )=1086.472 E(ELEC)=-27139.572 | | E(HARM)=0.165 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=18.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-24051.200 grad(E)=1.679 E(BOND)=539.926 E(ANGL)=254.252 | | E(DIHE)=1143.522 E(IMPR)=72.098 E(VDW )=1082.049 E(ELEC)=-27163.762 | | E(HARM)=0.405 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=18.162 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24065.914 grad(E)=2.468 E(BOND)=566.939 E(ANGL)=249.494 | | E(DIHE)=1142.767 E(IMPR)=72.303 E(VDW )=1076.616 E(ELEC)=-27195.737 | | E(HARM)=1.061 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=17.597 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24114.231 grad(E)=2.412 E(BOND)=578.281 E(ANGL)=244.244 | | E(DIHE)=1142.079 E(IMPR)=73.243 E(VDW )=1074.067 E(ELEC)=-27251.352 | | E(HARM)=3.375 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=16.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24114.387 grad(E)=2.551 E(BOND)=580.597 E(ANGL)=244.682 | | E(DIHE)=1142.045 E(IMPR)=73.328 E(VDW )=1073.977 E(ELEC)=-27254.689 | | E(HARM)=3.569 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=16.550 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24158.664 grad(E)=2.486 E(BOND)=584.199 E(ANGL)=270.702 | | E(DIHE)=1139.875 E(IMPR)=75.613 E(VDW )=1069.903 E(ELEC)=-27328.451 | | E(HARM)=8.220 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=15.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-24158.971 grad(E)=2.290 E(BOND)=581.511 E(ANGL)=267.812 | | E(DIHE)=1140.032 E(IMPR)=75.402 E(VDW )=1070.113 E(ELEC)=-27322.811 | | E(HARM)=7.775 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=15.935 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24197.904 grad(E)=2.018 E(BOND)=559.941 E(ANGL)=280.188 | | E(DIHE)=1138.952 E(IMPR)=77.440 E(VDW )=1072.038 E(ELEC)=-27358.377 | | E(HARM)=12.672 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=15.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24198.222 grad(E)=2.205 E(BOND)=560.402 E(ANGL)=281.959 | | E(DIHE)=1138.853 E(IMPR)=77.671 E(VDW )=1072.322 E(ELEC)=-27361.910 | | E(HARM)=13.252 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=15.717 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-24237.554 grad(E)=2.244 E(BOND)=543.593 E(ANGL)=290.320 | | E(DIHE)=1138.321 E(IMPR)=80.224 E(VDW )=1075.389 E(ELEC)=-27403.371 | | E(HARM)=20.143 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=15.578 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-24237.838 grad(E)=2.444 E(BOND)=544.521 E(ANGL)=291.614 | | E(DIHE)=1138.278 E(IMPR)=80.483 E(VDW )=1075.768 E(ELEC)=-27407.223 | | E(HARM)=20.890 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=15.576 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24282.903 grad(E)=2.213 E(BOND)=541.741 E(ANGL)=304.340 | | E(DIHE)=1136.402 E(IMPR)=83.989 E(VDW )=1077.399 E(ELEC)=-27475.178 | | E(HARM)=31.279 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=15.089 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24283.688 grad(E)=2.526 E(BOND)=545.475 E(ANGL)=307.492 | | E(DIHE)=1136.129 E(IMPR)=84.557 E(VDW )=1077.863 E(ELEC)=-27485.468 | | E(HARM)=33.109 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=15.030 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24333.613 grad(E)=2.242 E(BOND)=541.069 E(ANGL)=322.488 | | E(DIHE)=1133.902 E(IMPR)=89.292 E(VDW )=1084.297 E(ELEC)=-27572.142 | | E(HARM)=49.199 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=14.676 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24334.067 grad(E)=2.459 E(BOND)=543.715 E(ANGL)=325.185 | | E(DIHE)=1133.680 E(IMPR)=89.824 E(VDW )=1085.155 E(ELEC)=-27581.344 | | E(HARM)=51.147 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=14.653 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24372.356 grad(E)=2.686 E(BOND)=559.591 E(ANGL)=342.242 | | E(DIHE)=1132.598 E(IMPR)=95.189 E(VDW )=1097.284 E(ELEC)=-27689.373 | | E(HARM)=71.839 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=14.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-24374.022 grad(E)=2.193 E(BOND)=550.703 E(ANGL)=338.089 | | E(DIHE)=1132.768 E(IMPR)=94.237 E(VDW )=1095.022 E(ELEC)=-27670.923 | | E(HARM)=67.999 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=14.653 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-24413.058 grad(E)=2.097 E(BOND)=569.529 E(ANGL)=348.217 | | E(DIHE)=1130.701 E(IMPR)=97.470 E(VDW )=1102.879 E(ELEC)=-27763.191 | | E(HARM)=83.107 E(CDIH)=3.858 E(NCS )=0.000 E(NOE )=14.370 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-24415.181 grad(E)=2.631 E(BOND)=582.264 E(ANGL)=352.488 | | E(DIHE)=1130.117 E(IMPR)=98.485 E(VDW )=1105.441 E(ELEC)=-27790.539 | | E(HARM)=87.968 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=14.302 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-24471.075 grad(E)=2.266 E(BOND)=597.206 E(ANGL)=359.321 | | E(DIHE)=1127.538 E(IMPR)=101.786 E(VDW )=1116.265 E(ELEC)=-27901.414 | | E(HARM)=110.221 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=13.710 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24479.391 grad(E)=3.205 E(BOND)=621.676 E(ANGL)=367.547 | | E(DIHE)=1126.157 E(IMPR)=103.907 E(VDW )=1123.295 E(ELEC)=-27965.024 | | E(HARM)=124.427 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=13.431 | | 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 820080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-24550.413 grad(E)=2.576 E(BOND)=633.592 E(ANGL)=379.729 | | E(DIHE)=1123.540 E(IMPR)=108.583 E(VDW )=1140.552 E(ELEC)=-28120.787 | | E(HARM)=167.112 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=12.927 | | E(COUP)=0.000 E(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 =-24551.090 grad(E)=2.828 E(BOND)=639.779 E(ANGL)=382.276 | | E(DIHE)=1123.276 E(IMPR)=109.159 E(VDW )=1142.738 E(ELEC)=-28137.911 | | E(HARM)=172.259 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=12.893 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24610.954 grad(E)=2.520 E(BOND)=620.857 E(ANGL)=403.151 | | E(DIHE)=1120.065 E(IMPR)=111.469 E(VDW )=1155.502 E(ELEC)=-28250.490 | | E(HARM)=212.954 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=12.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24611.329 grad(E)=2.725 E(BOND)=622.619 E(ANGL)=405.777 | | E(DIHE)=1119.799 E(IMPR)=111.696 E(VDW )=1156.769 E(ELEC)=-28260.246 | | E(HARM)=216.729 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=12.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24660.828 grad(E)=2.945 E(BOND)=580.954 E(ANGL)=411.956 | | E(DIHE)=1116.904 E(IMPR)=111.881 E(VDW )=1174.819 E(ELEC)=-28333.174 | | E(HARM)=260.506 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=12.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-24661.613 grad(E)=2.596 E(BOND)=580.931 E(ANGL)=410.256 | | E(DIHE)=1117.216 E(IMPR)=111.830 E(VDW )=1172.670 E(ELEC)=-28325.009 | | E(HARM)=255.360 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=12.820 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-24709.066 grad(E)=2.337 E(BOND)=553.555 E(ANGL)=405.308 | | E(DIHE)=1115.595 E(IMPR)=110.276 E(VDW )=1188.891 E(ELEC)=-28389.642 | | E(HARM)=291.255 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=13.095 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24709.147 grad(E)=2.435 E(BOND)=553.823 E(ANGL)=405.381 | | E(DIHE)=1115.529 E(IMPR)=110.223 E(VDW )=1189.633 E(ELEC)=-28392.434 | | E(HARM)=292.882 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=13.111 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24757.899 grad(E)=2.156 E(BOND)=548.887 E(ANGL)=395.033 | | E(DIHE)=1113.398 E(IMPR)=107.462 E(VDW )=1203.067 E(ELEC)=-28469.224 | | E(HARM)=326.369 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=13.511 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24759.382 grad(E)=2.553 E(BOND)=553.718 E(ANGL)=394.551 | | E(DIHE)=1112.988 E(IMPR)=106.995 E(VDW )=1206.152 E(ELEC)=-28485.279 | | E(HARM)=333.760 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=13.625 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24797.000 grad(E)=2.823 E(BOND)=576.080 E(ANGL)=373.830 | | E(DIHE)=1110.610 E(IMPR)=104.414 E(VDW )=1224.296 E(ELEC)=-28584.581 | | E(HARM)=376.292 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=14.653 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24799.622 grad(E)=2.189 E(BOND)=564.626 E(ANGL)=375.860 | | E(DIHE)=1111.050 E(IMPR)=104.826 E(VDW )=1220.283 E(ELEC)=-28564.299 | | E(HARM)=367.236 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=14.417 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24831.904 grad(E)=1.664 E(BOND)=587.266 E(ANGL)=362.728 | | E(DIHE)=1110.487 E(IMPR)=103.699 E(VDW )=1232.614 E(ELEC)=-28639.649 | | E(HARM)=391.417 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=15.160 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24832.187 grad(E)=1.818 E(BOND)=591.767 E(ANGL)=361.902 | | E(DIHE)=1110.440 E(IMPR)=103.612 E(VDW )=1233.974 E(ELEC)=-28647.435 | | E(HARM)=394.011 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=15.245 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-24854.112 grad(E)=1.872 E(BOND)=608.642 E(ANGL)=352.986 | | E(DIHE)=1109.455 E(IMPR)=103.229 E(VDW )=1243.869 E(ELEC)=-28701.793 | | E(HARM)=410.471 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=15.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24854.126 grad(E)=1.824 E(BOND)=607.789 E(ANGL)=353.119 | | E(DIHE)=1109.479 E(IMPR)=103.234 E(VDW )=1243.607 E(ELEC)=-28700.414 | | E(HARM)=410.041 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=15.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-24880.148 grad(E)=1.529 E(BOND)=608.889 E(ANGL)=347.712 | | E(DIHE)=1108.107 E(IMPR)=103.508 E(VDW )=1250.144 E(ELEC)=-28740.099 | | E(HARM)=423.522 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=15.669 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21255 -4.04996 -12.70936 velocity [A/ps] : 0.00033 0.01121 0.00607 ang. mom. [amu A/ps] : 16766.43307 37770.91903 64551.70080 kin. ener. [Kcal/mol] : 0.08142 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21255 -4.04996 -12.70936 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)=-22840.888 E(kin)=2462.782 temperature=98.524 | | Etotal =-25303.670 grad(E)=1.608 E(BOND)=608.889 E(ANGL)=347.712 | | E(DIHE)=1108.107 E(IMPR)=103.508 E(VDW )=1250.144 E(ELEC)=-28740.099 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=15.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 821513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20495.401 E(kin)=2200.271 temperature=88.022 | | Etotal =-22695.672 grad(E)=16.356 E(BOND)=1336.713 E(ANGL)=887.194 | | E(DIHE)=1102.707 E(IMPR)=150.481 E(VDW )=1219.306 E(ELEC)=-28255.350 | | E(HARM)=835.576 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=21.230 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21381.499 E(kin)=2121.750 temperature=84.881 | | Etotal =-23503.249 grad(E)=13.412 E(BOND)=1063.877 E(ANGL)=746.674 | | E(DIHE)=1104.951 E(IMPR)=127.578 E(VDW )=1325.851 E(ELEC)=-28529.185 | | E(HARM)=632.967 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=18.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=739.666 E(kin)=253.242 temperature=10.131 | | Etotal =604.806 grad(E)=2.384 E(BOND)=138.985 E(ANGL)=123.295 | | E(DIHE)=2.465 E(IMPR)=12.313 E(VDW )=61.737 E(ELEC)=171.303 | | E(HARM)=287.747 E(CDIH)=1.239 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 | ------------------------------------------------------------------------------- NBONDS: found 822279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20840.557 E(kin)=2515.931 temperature=100.650 | | Etotal =-23356.487 grad(E)=15.469 E(BOND)=1007.500 E(ANGL)=891.262 | | E(DIHE)=1103.716 E(IMPR)=165.399 E(VDW )=1376.988 E(ELEC)=-28668.111 | | E(HARM)=739.322 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=20.830 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20619.243 E(kin)=2568.035 temperature=102.734 | | Etotal =-23187.277 grad(E)=14.655 E(BOND)=1122.022 E(ANGL)=843.986 | | E(DIHE)=1104.996 E(IMPR)=157.912 E(VDW )=1301.734 E(ELEC)=-28568.949 | | E(HARM)=822.719 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=22.060 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.268 E(kin)=174.475 temperature=6.980 | | Etotal =212.784 grad(E)=1.573 E(BOND)=115.781 E(ANGL)=92.533 | | E(DIHE)=1.503 E(IMPR)=3.773 E(VDW )=48.932 E(ELEC)=164.375 | | E(HARM)=43.447 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=0.798 | | 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)=-21000.371 E(kin)=2344.892 temperature=93.807 | | Etotal =-23345.263 grad(E)=14.033 E(BOND)=1092.949 E(ANGL)=795.330 | | E(DIHE)=1104.974 E(IMPR)=142.745 E(VDW )=1313.793 E(ELEC)=-28549.067 | | E(HARM)=727.843 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=20.223 | | 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 100 steps ----------------------- | E(kin)+E(total)=652.629 E(kin)=311.575 temperature=12.465 | | Etotal =480.097 grad(E)=2.113 E(BOND)=131.173 E(ANGL)=119.371 | | E(DIHE)=2.042 E(IMPR)=17.691 E(VDW )=56.994 E(ELEC)=169.048 | | E(HARM)=226.593 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=2.514 | | 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 822085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20802.159 E(kin)=2629.013 temperature=105.174 | | Etotal =-23431.173 grad(E)=13.397 E(BOND)=1056.592 E(ANGL)=723.520 | | E(DIHE)=1114.705 E(IMPR)=143.270 E(VDW )=1253.074 E(ELEC)=-28526.838 | | E(HARM)=774.986 E(CDIH)=6.812 E(NCS )=0.000 E(NOE )=22.706 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20825.610 E(kin)=2496.597 temperature=99.876 | | Etotal =-23322.207 grad(E)=14.273 E(BOND)=1095.946 E(ANGL)=821.315 | | E(DIHE)=1110.040 E(IMPR)=150.703 E(VDW )=1326.174 E(ELEC)=-28595.266 | | E(HARM)=740.792 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=21.569 | | 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)=24.342 E(kin)=142.229 temperature=5.690 | | Etotal =137.036 grad(E)=1.273 E(BOND)=104.360 E(ANGL)=65.219 | | E(DIHE)=2.988 E(IMPR)=5.278 E(VDW )=42.297 E(ELEC)=45.215 | | E(HARM)=17.944 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=0.925 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20942.117 E(kin)=2395.460 temperature=95.830 | | Etotal =-23337.578 grad(E)=14.113 E(BOND)=1093.948 E(ANGL)=803.992 | | E(DIHE)=1106.663 E(IMPR)=145.397 E(VDW )=1317.920 E(ELEC)=-28564.467 | | E(HARM)=732.159 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=20.672 | | 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 150 steps ----------------------- | E(kin)+E(total)=539.383 E(kin)=276.725 temperature=11.070 | | Etotal =400.050 grad(E)=1.879 E(BOND)=122.895 E(ANGL)=105.202 | | E(DIHE)=3.385 E(IMPR)=15.232 E(VDW )=52.877 E(ELEC)=142.152 | | E(HARM)=185.403 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=2.214 | | 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 821725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20908.744 E(kin)=2418.698 temperature=96.760 | | Etotal =-23327.442 grad(E)=14.497 E(BOND)=1152.363 E(ANGL)=806.073 | | E(DIHE)=1127.472 E(IMPR)=134.054 E(VDW )=1300.512 E(ELEC)=-28622.933 | | E(HARM)=749.650 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=19.932 | | 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)=-20871.216 E(kin)=2515.206 temperature=100.621 | | Etotal =-23386.422 grad(E)=14.231 E(BOND)=1083.004 E(ANGL)=794.411 | | E(DIHE)=1121.943 E(IMPR)=142.831 E(VDW )=1288.028 E(ELEC)=-28616.080 | | E(HARM)=771.448 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=22.113 | | 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)=24.273 E(kin)=102.531 temperature=4.102 | | Etotal =95.990 grad(E)=0.752 E(BOND)=72.665 E(ANGL)=42.290 | | E(DIHE)=2.856 E(IMPR)=3.370 E(VDW )=19.741 E(ELEC)=30.416 | | E(HARM)=8.494 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=1.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20924.392 E(kin)=2425.397 temperature=97.028 | | Etotal =-23349.789 grad(E)=14.143 E(BOND)=1091.212 E(ANGL)=801.597 | | E(DIHE)=1110.483 E(IMPR)=144.756 E(VDW )=1310.447 E(ELEC)=-28577.370 | | E(HARM)=741.981 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=21.032 | | 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 200 steps ----------------------- | E(kin)+E(total)=468.285 E(kin)=250.498 temperature=10.021 | | Etotal =350.401 grad(E)=1.671 E(BOND)=112.561 E(ANGL)=93.621 | | E(DIHE)=7.377 E(IMPR)=13.344 E(VDW )=48.600 E(ELEC)=126.040 | | E(HARM)=161.518 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=2.101 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21158 -4.04918 -12.70918 velocity [A/ps] : -0.00360 -0.02809 0.03746 ang. mom. [amu A/ps] : -34648.58376 -51751.51025 21895.69390 kin. ener. [Kcal/mol] : 1.10514 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21158 -4.04918 -12.70918 velocity [A/ps] : -0.00431 -0.00557 0.01320 ang. mom. [amu A/ps] : 107667.96995 186870.85254 44413.94489 kin. ener. [Kcal/mol] : 0.11211 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21158 -4.04918 -12.70918 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)=-19023.040 E(kin)=5054.052 temperature=202.187 | | Etotal =-24077.092 grad(E)=14.202 E(BOND)=1152.363 E(ANGL)=806.073 | | E(DIHE)=1127.472 E(IMPR)=134.054 E(VDW )=1300.512 E(ELEC)=-28622.933 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=19.932 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 822223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15740.984 E(kin)=4685.272 temperature=187.434 | | Etotal =-20426.256 grad(E)=23.496 E(BOND)=2097.242 E(ANGL)=1463.761 | | E(DIHE)=1122.860 E(IMPR)=161.380 E(VDW )=1190.480 E(ELEC)=-27982.332 | | E(HARM)=1489.670 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=23.405 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17041.553 E(kin)=4462.290 temperature=178.514 | | Etotal =-21503.843 grad(E)=21.103 E(BOND)=1780.505 E(ANGL)=1262.919 | | E(DIHE)=1126.304 E(IMPR)=148.645 E(VDW )=1350.850 E(ELEC)=-28367.209 | | E(HARM)=1158.826 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=25.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1066.397 E(kin)=310.570 temperature=12.424 | | Etotal =898.418 grad(E)=1.855 E(BOND)=176.720 E(ANGL)=140.655 | | E(DIHE)=1.825 E(IMPR)=8.649 E(VDW )=96.812 E(ELEC)=240.620 | | E(HARM)=500.414 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=3.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 823115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15888.273 E(kin)=5018.390 temperature=200.761 | | Etotal =-20906.663 grad(E)=23.324 E(BOND)=1903.267 E(ANGL)=1500.556 | | E(DIHE)=1117.433 E(IMPR)=174.947 E(VDW )=1461.592 E(ELEC)=-28425.206 | | E(HARM)=1327.650 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=24.468 | | 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)=-15742.686 E(kin)=5033.976 temperature=201.384 | | Etotal =-20776.662 grad(E)=22.655 E(BOND)=1947.869 E(ANGL)=1416.906 | | E(DIHE)=1121.860 E(IMPR)=170.029 E(VDW )=1349.820 E(ELEC)=-28208.167 | | E(HARM)=1391.067 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=25.966 | | 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)=64.338 E(kin)=168.109 temperature=6.725 | | Etotal =182.486 grad(E)=0.972 E(BOND)=116.393 E(ANGL)=88.835 | | E(DIHE)=1.706 E(IMPR)=4.206 E(VDW )=72.372 E(ELEC)=130.713 | | E(HARM)=38.681 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=2.489 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16392.119 E(kin)=4748.133 temperature=189.949 | | Etotal =-21140.253 grad(E)=21.879 E(BOND)=1864.187 E(ANGL)=1339.912 | | E(DIHE)=1124.082 E(IMPR)=159.337 E(VDW )=1350.335 E(ELEC)=-28287.688 | | E(HARM)=1274.946 E(CDIH)=8.687 E(NCS )=0.000 E(NOE )=25.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=996.210 E(kin)=379.556 temperature=15.184 | | Etotal =743.254 grad(E)=1.672 E(BOND)=171.439 E(ANGL)=140.591 | | E(DIHE)=2.839 E(IMPR)=12.672 E(VDW )=85.471 E(ELEC)=209.322 | | E(HARM)=373.415 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=3.242 | | 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 822983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15839.504 E(kin)=5021.094 temperature=200.869 | | Etotal =-20860.599 grad(E)=22.367 E(BOND)=1934.076 E(ANGL)=1364.033 | | E(DIHE)=1126.768 E(IMPR)=163.890 E(VDW )=1351.452 E(ELEC)=-28206.941 | | E(HARM)=1375.041 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=25.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15904.986 E(kin)=4989.747 temperature=199.615 | | Etotal =-20894.733 grad(E)=22.427 E(BOND)=1927.408 E(ANGL)=1396.401 | | E(DIHE)=1122.275 E(IMPR)=167.932 E(VDW )=1400.850 E(ELEC)=-28294.021 | | E(HARM)=1344.970 E(CDIH)=9.638 E(NCS )=0.000 E(NOE )=29.814 | | 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)=26.957 E(kin)=132.677 temperature=5.308 | | Etotal =132.723 grad(E)=0.807 E(BOND)=103.057 E(ANGL)=61.350 | | E(DIHE)=4.599 E(IMPR)=3.279 E(VDW )=44.093 E(ELEC)=76.795 | | E(HARM)=17.885 E(CDIH)=1.687 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16229.741 E(kin)=4828.671 temperature=193.171 | | Etotal =-21058.413 grad(E)=22.062 E(BOND)=1885.260 E(ANGL)=1358.742 | | E(DIHE)=1123.480 E(IMPR)=162.202 E(VDW )=1367.173 E(ELEC)=-28289.799 | | E(HARM)=1298.288 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=27.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=845.339 E(kin)=338.943 temperature=13.559 | | Etotal =622.536 grad(E)=1.465 E(BOND)=154.992 E(ANGL)=123.048 | | E(DIHE)=3.626 E(IMPR)=11.272 E(VDW )=78.009 E(ELEC)=176.593 | | E(HARM)=306.848 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=3.743 | | 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 822792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15975.754 E(kin)=5135.004 temperature=205.426 | | Etotal =-21110.758 grad(E)=21.662 E(BOND)=1857.619 E(ANGL)=1285.245 | | E(DIHE)=1136.372 E(IMPR)=152.567 E(VDW )=1361.396 E(ELEC)=-28215.242 | | E(HARM)=1274.564 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=22.654 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15870.299 E(kin)=5025.318 temperature=201.038 | | Etotal =-20895.617 grad(E)=22.452 E(BOND)=1920.550 E(ANGL)=1387.404 | | E(DIHE)=1130.335 E(IMPR)=163.645 E(VDW )=1363.432 E(ELEC)=-28251.995 | | E(HARM)=1357.662 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=24.161 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.573 E(kin)=96.535 temperature=3.862 | | Etotal =108.157 grad(E)=0.541 E(BOND)=78.822 E(ANGL)=47.027 | | E(DIHE)=4.117 E(IMPR)=5.580 E(VDW )=19.360 E(ELEC)=53.958 | | E(HARM)=34.904 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=0.884 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16139.881 E(kin)=4877.833 temperature=195.138 | | Etotal =-21017.714 grad(E)=22.159 E(BOND)=1894.083 E(ANGL)=1365.907 | | E(DIHE)=1125.193 E(IMPR)=162.563 E(VDW )=1366.238 E(ELEC)=-28280.348 | | E(HARM)=1313.131 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=26.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=748.683 E(kin)=309.423 temperature=12.378 | | Etotal =546.404 grad(E)=1.308 E(BOND)=140.726 E(ANGL)=109.830 | | E(DIHE)=4.786 E(IMPR)=10.172 E(VDW )=68.267 E(ELEC)=156.156 | | E(HARM)=267.549 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=3.532 | | 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] : 8.21289 -4.04783 -12.70951 velocity [A/ps] : 0.00152 -0.01668 -0.00008 ang. mom. [amu A/ps] : -50500.51503 86522.40048-110459.02143 kin. ener. [Kcal/mol] : 0.14057 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21289 -4.04783 -12.70951 velocity [A/ps] : 0.01635 -0.00688 -0.02595 ang. mom. [amu A/ps] : 39282.90985-297217.62208 170802.74654 kin. ener. [Kcal/mol] : 0.49510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21289 -4.04783 -12.70951 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)=-14994.901 E(kin)=7390.422 temperature=295.654 | | Etotal =-22385.323 grad(E)=21.222 E(BOND)=1857.619 E(ANGL)=1285.245 | | E(DIHE)=1136.372 E(IMPR)=152.567 E(VDW )=1361.396 E(ELEC)=-28215.242 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=22.654 | | 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 822659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10689.307 E(kin)=7205.983 temperature=288.275 | | Etotal =-17895.290 grad(E)=29.201 E(BOND)=3037.445 E(ANGL)=2003.827 | | E(DIHE)=1131.959 E(IMPR)=191.447 E(VDW )=1149.337 E(ELEC)=-27560.692 | | E(HARM)=2105.835 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=31.650 | | 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)=-12425.296 E(kin)=6794.703 temperature=271.822 | | Etotal =-19220.000 grad(E)=27.105 E(BOND)=2607.675 E(ANGL)=1801.501 | | E(DIHE)=1134.189 E(IMPR)=168.560 E(VDW )=1365.818 E(ELEC)=-27988.685 | | E(HARM)=1646.596 E(CDIH)=13.198 E(NCS )=0.000 E(NOE )=31.149 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1404.424 E(kin)=365.758 temperature=14.632 | | Etotal =1193.101 grad(E)=1.709 E(BOND)=218.669 E(ANGL)=173.107 | | E(DIHE)=4.067 E(IMPR)=14.101 E(VDW )=140.284 E(ELEC)=299.959 | | E(HARM)=710.828 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=3.959 | | 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 823523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10783.546 E(kin)=7574.002 temperature=302.998 | | Etotal =-18357.549 grad(E)=29.328 E(BOND)=2873.239 E(ANGL)=2024.700 | | E(DIHE)=1132.972 E(IMPR)=181.097 E(VDW )=1478.604 E(ELEC)=-27945.421 | | E(HARM)=1849.456 E(CDIH)=17.795 E(NCS )=0.000 E(NOE )=30.010 | | 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)=-10679.683 E(kin)=7525.920 temperature=301.074 | | Etotal =-18205.603 grad(E)=28.800 E(BOND)=2856.702 E(ANGL)=1984.016 | | E(DIHE)=1134.154 E(IMPR)=188.897 E(VDW )=1346.795 E(ELEC)=-27706.389 | | E(HARM)=1944.522 E(CDIH)=16.201 E(NCS )=0.000 E(NOE )=29.498 | | 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)=45.301 E(kin)=142.659 temperature=5.707 | | Etotal =151.467 grad(E)=0.699 E(BOND)=127.169 E(ANGL)=86.979 | | E(DIHE)=1.665 E(IMPR)=3.123 E(VDW )=104.697 E(ELEC)=143.044 | | E(HARM)=46.961 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=2.937 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11552.490 E(kin)=7160.312 temperature=286.448 | | Etotal =-18712.801 grad(E)=27.953 E(BOND)=2732.188 E(ANGL)=1892.759 | | E(DIHE)=1134.172 E(IMPR)=178.729 E(VDW )=1356.306 E(ELEC)=-27847.537 | | E(HARM)=1795.559 E(CDIH)=14.699 E(NCS )=0.000 E(NOE )=30.323 | | 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)=1322.505 E(kin)=459.058 temperature=18.365 | | Etotal =990.185 grad(E)=1.557 E(BOND)=217.940 E(ANGL)=164.601 | | E(DIHE)=3.107 E(IMPR)=14.412 E(VDW )=124.141 E(ELEC)=274.119 | | E(HARM)=525.292 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=3.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 823576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10667.699 E(kin)=7482.924 temperature=299.354 | | Etotal =-18150.623 grad(E)=28.768 E(BOND)=2784.923 E(ANGL)=1992.136 | | E(DIHE)=1146.026 E(IMPR)=178.315 E(VDW )=1302.768 E(ELEC)=-27551.812 | | E(HARM)=1956.325 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=32.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10795.528 E(kin)=7476.030 temperature=299.079 | | Etotal =-18271.558 grad(E)=28.655 E(BOND)=2822.664 E(ANGL)=1952.904 | | E(DIHE)=1141.160 E(IMPR)=184.375 E(VDW )=1427.768 E(ELEC)=-27729.088 | | E(HARM)=1881.226 E(CDIH)=13.085 E(NCS )=0.000 E(NOE )=34.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.042 E(kin)=130.222 temperature=5.210 | | Etotal =148.905 grad(E)=0.662 E(BOND)=106.824 E(ANGL)=70.130 | | E(DIHE)=6.443 E(IMPR)=5.782 E(VDW )=66.201 E(ELEC)=86.914 | | E(HARM)=49.935 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=2.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11300.169 E(kin)=7265.551 temperature=290.658 | | Etotal =-18565.720 grad(E)=28.187 E(BOND)=2762.347 E(ANGL)=1912.807 | | E(DIHE)=1136.501 E(IMPR)=180.611 E(VDW )=1380.127 E(ELEC)=-27808.054 | | E(HARM)=1824.115 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=31.665 | | 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 150 steps ----------------------- | E(kin)+E(total)=1137.764 E(kin)=410.235 temperature=16.411 | | Etotal =839.226 grad(E)=1.368 E(BOND)=193.101 E(ANGL)=143.198 | | E(DIHE)=5.579 E(IMPR)=12.517 E(VDW )=113.445 E(ELEC)=236.072 | | E(HARM)=431.759 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=3.839 | | 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 822933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10927.293 E(kin)=7710.126 temperature=308.444 | | Etotal =-18637.419 grad(E)=27.655 E(BOND)=2751.231 E(ANGL)=1806.336 | | E(DIHE)=1155.107 E(IMPR)=176.095 E(VDW )=1434.396 E(ELEC)=-27816.561 | | E(HARM)=1800.846 E(CDIH)=17.423 E(NCS )=0.000 E(NOE )=37.707 | | 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)=-10787.778 E(kin)=7547.320 temperature=301.931 | | Etotal =-18335.097 grad(E)=28.673 E(BOND)=2823.248 E(ANGL)=1949.639 | | E(DIHE)=1152.640 E(IMPR)=181.897 E(VDW )=1347.028 E(ELEC)=-27709.999 | | E(HARM)=1876.536 E(CDIH)=13.167 E(NCS )=0.000 E(NOE )=30.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.736 E(kin)=101.944 temperature=4.078 | | Etotal =126.345 grad(E)=0.589 E(BOND)=108.243 E(ANGL)=67.184 | | E(DIHE)=4.621 E(IMPR)=4.903 E(VDW )=53.598 E(ELEC)=111.982 | | E(HARM)=39.928 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=1.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11172.071 E(kin)=7335.993 temperature=293.476 | | Etotal =-18508.065 grad(E)=28.308 E(BOND)=2777.572 E(ANGL)=1922.015 | | E(DIHE)=1140.536 E(IMPR)=180.932 E(VDW )=1371.852 E(ELEC)=-27783.540 | | E(HARM)=1837.220 E(CDIH)=13.913 E(NCS )=0.000 E(NOE )=31.436 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1010.623 E(kin)=379.083 temperature=15.165 | | Etotal =736.335 grad(E)=1.239 E(BOND)=177.738 E(ANGL)=129.468 | | E(DIHE)=8.805 E(IMPR)=11.128 E(VDW )=102.839 E(ELEC)=216.183 | | E(HARM)=375.135 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=3.477 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21151 -4.04813 -12.70824 velocity [A/ps] : -0.00462 0.02150 0.00132 ang. mom. [amu A/ps] : 60718.72012 39115.58863 113241.81126 kin. ener. [Kcal/mol] : 0.24324 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21151 -4.04813 -12.70824 velocity [A/ps] : -0.00745 0.00165 -0.00732 ang. mom. [amu A/ps] : 252710.26558 115560.50933 79209.83944 kin. ener. [Kcal/mol] : 0.05607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21151 -4.04813 -12.70824 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)=-10315.470 E(kin)=10122.796 temperature=404.962 | | Etotal =-20438.266 grad(E)=27.176 E(BOND)=2751.231 E(ANGL)=1806.336 | | E(DIHE)=1155.107 E(IMPR)=176.095 E(VDW )=1434.396 E(ELEC)=-27816.561 | | E(HARM)=0.000 E(CDIH)=17.423 E(NCS )=0.000 E(NOE )=37.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 823174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5484.147 E(kin)=9744.927 temperature=389.846 | | Etotal =-15229.074 grad(E)=34.014 E(BOND)=3769.754 E(ANGL)=2651.310 | | E(DIHE)=1153.515 E(IMPR)=212.340 E(VDW )=1119.597 E(ELEC)=-26953.758 | | E(HARM)=2756.221 E(CDIH)=23.187 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7556.201 E(kin)=9203.189 temperature=368.174 | | Etotal =-16759.391 grad(E)=32.023 E(BOND)=3412.017 E(ANGL)=2373.125 | | E(DIHE)=1158.860 E(IMPR)=193.109 E(VDW )=1410.542 E(ELEC)=-27473.621 | | E(HARM)=2108.522 E(CDIH)=16.590 E(NCS )=0.000 E(NOE )=41.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1639.982 E(kin)=408.183 temperature=16.329 | | Etotal =1466.442 grad(E)=1.617 E(BOND)=246.871 E(ANGL)=199.112 | | E(DIHE)=2.556 E(IMPR)=10.562 E(VDW )=192.469 E(ELEC)=357.557 | | E(HARM)=917.143 E(CDIH)=3.005 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 | ------------------------------------------------------------------------------- NBONDS: found 824751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5561.196 E(kin)=10023.365 temperature=400.985 | | Etotal =-15584.561 grad(E)=34.195 E(BOND)=3727.462 E(ANGL)=2632.793 | | E(DIHE)=1133.120 E(IMPR)=204.351 E(VDW )=1576.531 E(ELEC)=-27379.456 | | E(HARM)=2456.658 E(CDIH)=21.762 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5505.920 E(kin)=10019.525 temperature=400.831 | | Etotal =-15525.445 grad(E)=33.831 E(BOND)=3727.244 E(ANGL)=2590.170 | | E(DIHE)=1143.550 E(IMPR)=214.791 E(VDW )=1340.243 E(ELEC)=-27107.419 | | E(HARM)=2502.602 E(CDIH)=18.622 E(NCS )=0.000 E(NOE )=44.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.495 E(kin)=114.044 temperature=4.562 | | Etotal =127.068 grad(E)=0.492 E(BOND)=115.691 E(ANGL)=90.459 | | E(DIHE)=5.882 E(IMPR)=8.874 E(VDW )=144.045 E(ELEC)=144.334 | | E(HARM)=70.521 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=5.780 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6531.061 E(kin)=9611.357 temperature=384.502 | | Etotal =-16142.418 grad(E)=32.927 E(BOND)=3569.631 E(ANGL)=2481.648 | | E(DIHE)=1151.205 E(IMPR)=203.950 E(VDW )=1375.392 E(ELEC)=-27290.520 | | E(HARM)=2305.562 E(CDIH)=17.606 E(NCS )=0.000 E(NOE )=43.108 | | 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 100 steps ----------------------- | E(kin)+E(total)=1548.451 E(kin)=506.370 temperature=20.257 | | Etotal =1209.940 grad(E)=1.498 E(BOND)=249.012 E(ANGL)=188.922 | | E(DIHE)=8.897 E(IMPR)=14.583 E(VDW )=173.586 E(ELEC)=328.429 | | E(HARM)=679.623 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=4.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 824545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5652.237 E(kin)=9875.697 temperature=395.077 | | Etotal =-15527.934 grad(E)=33.766 E(BOND)=3652.021 E(ANGL)=2669.635 | | E(DIHE)=1135.379 E(IMPR)=209.200 E(VDW )=1267.421 E(ELEC)=-26977.684 | | E(HARM)=2449.509 E(CDIH)=24.080 E(NCS )=0.000 E(NOE )=42.504 | | 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)=-5688.499 E(kin)=10008.173 temperature=400.377 | | Etotal =-15696.672 grad(E)=33.661 E(BOND)=3685.756 E(ANGL)=2569.098 | | E(DIHE)=1135.186 E(IMPR)=200.527 E(VDW )=1443.033 E(ELEC)=-27190.662 | | E(HARM)=2397.422 E(CDIH)=18.819 E(NCS )=0.000 E(NOE )=44.148 | | 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)=49.821 E(kin)=118.503 temperature=4.741 | | Etotal =117.983 grad(E)=0.517 E(BOND)=109.257 E(ANGL)=85.983 | | E(DIHE)=4.193 E(IMPR)=4.254 E(VDW )=110.750 E(ELEC)=110.220 | | E(HARM)=38.340 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=4.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6250.207 E(kin)=9743.629 temperature=389.794 | | Etotal =-15993.836 grad(E)=33.172 E(BOND)=3608.339 E(ANGL)=2510.798 | | E(DIHE)=1145.865 E(IMPR)=202.809 E(VDW )=1397.939 E(ELEC)=-27257.234 | | E(HARM)=2336.182 E(CDIH)=18.011 E(NCS )=0.000 E(NOE )=43.455 | | 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 150 steps ----------------------- | E(kin)+E(total)=1325.538 E(kin)=458.926 temperature=18.359 | | Etotal =1012.306 grad(E)=1.306 E(BOND)=219.803 E(ANGL)=167.207 | | E(DIHE)=10.754 E(IMPR)=12.265 E(VDW )=158.724 E(ELEC)=279.599 | | E(HARM)=557.037 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=4.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 823185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5873.793 E(kin)=10332.403 temperature=413.348 | | Etotal =-16206.196 grad(E)=32.039 E(BOND)=3437.963 E(ANGL)=2403.771 | | E(DIHE)=1146.497 E(IMPR)=200.286 E(VDW )=1486.908 E(ELEC)=-27273.437 | | E(HARM)=2329.533 E(CDIH)=16.742 E(NCS )=0.000 E(NOE )=45.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5747.487 E(kin)=10044.730 temperature=401.839 | | Etotal =-15792.216 grad(E)=33.568 E(BOND)=3665.044 E(ANGL)=2551.607 | | E(DIHE)=1143.461 E(IMPR)=205.915 E(VDW )=1390.046 E(ELEC)=-27218.413 | | E(HARM)=2404.881 E(CDIH)=20.409 E(NCS )=0.000 E(NOE )=44.832 | | 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 50 steps ----------------------- | E(kin)+E(total)=76.179 E(kin)=124.827 temperature=4.994 | | Etotal =149.186 grad(E)=0.679 E(BOND)=117.044 E(ANGL)=80.148 | | E(DIHE)=3.778 E(IMPR)=6.185 E(VDW )=92.552 E(ELEC)=127.886 | | E(HARM)=58.464 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=3.030 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6124.527 E(kin)=9818.904 temperature=392.805 | | Etotal =-15943.431 grad(E)=33.271 E(BOND)=3622.516 E(ANGL)=2521.000 | | E(DIHE)=1145.264 E(IMPR)=203.586 E(VDW )=1395.966 E(ELEC)=-27247.529 | | E(HARM)=2353.357 E(CDIH)=18.610 E(NCS )=0.000 E(NOE )=43.799 | | 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 200 steps ----------------------- | E(kin)+E(total)=1169.028 E(kin)=422.912 temperature=16.919 | | Etotal =884.171 grad(E)=1.193 E(BOND)=200.656 E(ANGL)=151.284 | | E(DIHE)=9.560 E(IMPR)=11.144 E(VDW )=145.080 E(ELEC)=251.004 | | E(HARM)=484.207 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=4.277 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20910 -4.04724 -12.71219 velocity [A/ps] : 0.02660 -0.00325 -0.02583 ang. mom. [amu A/ps] : 46015.89191-319614.61447 -23200.08340 kin. ener. [Kcal/mol] : 0.69406 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20910 -4.04724 -12.71219 velocity [A/ps] : 0.01197 -0.00756 0.02335 ang. mom. [amu A/ps] : 378368.16649-536162.50354 -4856.91472 kin. ener. [Kcal/mol] : 0.37368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20910 -4.04724 -12.71219 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)=-5962.872 E(kin)=12572.858 temperature=502.977 | | Etotal =-18535.729 grad(E)=31.530 E(BOND)=3437.963 E(ANGL)=2403.771 | | E(DIHE)=1146.497 E(IMPR)=200.286 E(VDW )=1486.908 E(ELEC)=-27273.437 | | E(HARM)=0.000 E(CDIH)=16.742 E(NCS )=0.000 E(NOE )=45.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-301.451 E(kin)=12088.180 temperature=483.588 | | Etotal =-12389.631 grad(E)=38.531 E(BOND)=4726.976 E(ANGL)=3237.138 | | E(DIHE)=1151.597 E(IMPR)=227.395 E(VDW )=1073.727 E(ELEC)=-26154.060 | | E(HARM)=3274.752 E(CDIH)=16.693 E(NCS )=0.000 E(NOE )=56.151 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2796.698 E(kin)=11563.259 temperature=462.588 | | Etotal =-14359.956 grad(E)=36.224 E(BOND)=4193.655 E(ANGL)=2947.812 | | E(DIHE)=1150.293 E(IMPR)=206.022 E(VDW )=1399.648 E(ELEC)=-26855.369 | | E(HARM)=2525.646 E(CDIH)=19.759 E(NCS )=0.000 E(NOE )=52.576 | | 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 50 steps ----------------------- | E(kin)+E(total)=1914.174 E(kin)=442.449 temperature=17.700 | | Etotal =1745.098 grad(E)=1.674 E(BOND)=297.274 E(ANGL)=218.963 | | E(DIHE)=3.936 E(IMPR)=13.809 E(VDW )=195.124 E(ELEC)=398.163 | | E(HARM)=1128.365 E(CDIH)=5.461 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 | ------------------------------------------------------------------------------- NBONDS: found 824684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-475.540 E(kin)=12454.824 temperature=498.255 | | Etotal =-12930.364 grad(E)=38.496 E(BOND)=4519.767 E(ANGL)=3314.919 | | E(DIHE)=1140.168 E(IMPR)=232.317 E(VDW )=1447.134 E(ELEC)=-26701.928 | | E(HARM)=3049.143 E(CDIH)=18.829 E(NCS )=0.000 E(NOE )=49.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-352.651 E(kin)=12538.149 temperature=501.589 | | Etotal =-12890.801 grad(E)=38.138 E(BOND)=4564.553 E(ANGL)=3224.219 | | E(DIHE)=1136.654 E(IMPR)=227.832 E(VDW )=1250.155 E(ELEC)=-26383.090 | | E(HARM)=3014.210 E(CDIH)=20.347 E(NCS )=0.000 E(NOE )=54.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.503 E(kin)=155.947 temperature=6.239 | | Etotal =182.636 grad(E)=0.622 E(BOND)=116.904 E(ANGL)=93.805 | | E(DIHE)=5.230 E(IMPR)=7.520 E(VDW )=118.198 E(ELEC)=164.177 | | E(HARM)=82.999 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=5.911 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1574.674 E(kin)=12050.704 temperature=482.088 | | Etotal =-13625.379 grad(E)=37.181 E(BOND)=4379.104 E(ANGL)=3086.016 | | E(DIHE)=1143.474 E(IMPR)=216.927 E(VDW )=1324.902 E(ELEC)=-26619.229 | | E(HARM)=2769.928 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=53.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1825.057 E(kin)=589.612 temperature=23.587 | | Etotal =1441.862 grad(E)=1.584 E(BOND)=292.251 E(ANGL)=217.881 | | E(DIHE)=8.242 E(IMPR)=15.573 E(VDW )=177.789 E(ELEC)=385.365 | | E(HARM)=836.494 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=4.855 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 825321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-465.736 E(kin)=12452.122 temperature=498.147 | | Etotal =-12917.857 grad(E)=38.068 E(BOND)=4499.571 E(ANGL)=3252.902 | | E(DIHE)=1140.247 E(IMPR)=224.403 E(VDW )=1404.882 E(ELEC)=-26457.052 | | E(HARM)=2943.511 E(CDIH)=21.214 E(NCS )=0.000 E(NOE )=52.465 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-522.223 E(kin)=12495.014 temperature=499.863 | | Etotal =-13017.238 grad(E)=37.981 E(BOND)=4532.086 E(ANGL)=3211.744 | | E(DIHE)=1136.292 E(IMPR)=227.982 E(VDW )=1459.941 E(ELEC)=-26613.844 | | E(HARM)=2954.537 E(CDIH)=23.413 E(NCS )=0.000 E(NOE )=50.612 | | 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)=34.773 E(kin)=117.521 temperature=4.701 | | Etotal =121.059 grad(E)=0.484 E(BOND)=88.886 E(ANGL)=73.887 | | E(DIHE)=3.772 E(IMPR)=6.676 E(VDW )=19.628 E(ELEC)=91.978 | | E(HARM)=60.942 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=3.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1223.857 E(kin)=12198.808 temperature=488.013 | | Etotal =-13422.665 grad(E)=37.448 E(BOND)=4430.098 E(ANGL)=3127.925 | | E(DIHE)=1141.080 E(IMPR)=220.612 E(VDW )=1369.915 E(ELEC)=-26617.434 | | E(HARM)=2831.465 E(CDIH)=21.173 E(NCS )=0.000 E(NOE )=52.502 | | 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 150 steps ----------------------- | E(kin)+E(total)=1570.701 E(kin)=529.372 temperature=21.178 | | Etotal =1213.692 grad(E)=1.376 E(BOND)=254.509 E(ANGL)=192.304 | | E(DIHE)=7.842 E(IMPR)=14.272 E(VDW )=158.913 E(ELEC)=319.109 | | E(HARM)=689.415 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=4.718 | | 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 824335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-687.317 E(kin)=12666.511 temperature=506.724 | | Etotal =-13353.828 grad(E)=37.165 E(BOND)=4419.362 E(ANGL)=3078.364 | | E(DIHE)=1138.132 E(IMPR)=210.920 E(VDW )=1384.145 E(ELEC)=-26532.808 | | E(HARM)=2861.193 E(CDIH)=31.509 E(NCS )=0.000 E(NOE )=55.355 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-604.552 E(kin)=12539.780 temperature=501.654 | | Etotal =-13144.331 grad(E)=37.848 E(BOND)=4506.382 E(ANGL)=3204.880 | | E(DIHE)=1146.287 E(IMPR)=224.684 E(VDW )=1340.897 E(ELEC)=-26575.460 | | E(HARM)=2928.427 E(CDIH)=24.782 E(NCS )=0.000 E(NOE )=54.790 | | 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)=81.719 E(kin)=104.598 temperature=4.184 | | Etotal =119.597 grad(E)=0.444 E(BOND)=102.664 E(ANGL)=66.778 | | E(DIHE)=4.186 E(IMPR)=6.043 E(VDW )=40.006 E(ELEC)=64.619 | | E(HARM)=32.013 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=4.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1069.031 E(kin)=12284.051 temperature=491.423 | | Etotal =-13353.081 grad(E)=37.548 E(BOND)=4449.169 E(ANGL)=3147.164 | | E(DIHE)=1142.382 E(IMPR)=221.630 E(VDW )=1362.660 E(ELEC)=-26606.941 | | E(HARM)=2855.705 E(CDIH)=22.075 E(NCS )=0.000 E(NOE )=53.074 | | 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 200 steps ----------------------- | E(kin)+E(total)=1387.051 E(kin)=484.469 temperature=19.381 | | Etotal =1059.664 grad(E)=1.225 E(BOND)=228.707 E(ANGL)=173.092 | | E(DIHE)=7.455 E(IMPR)=12.846 E(VDW )=139.636 E(ELEC)=278.831 | | E(HARM)=598.739 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=4.692 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : 0.06437 0.02996 -0.00458 ang. mom. [amu A/ps] : 141692.20675 91211.12909 18752.45725 kin. ener. [Kcal/mol] : 2.53635 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8386 SELRPN: 0 atoms have been selected out of 8386 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : 0.02960 0.02993 -0.04153 ang. mom. [amu A/ps] : 51799.14505 270447.21889-396776.22415 kin. ener. [Kcal/mol] : 1.75224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 823286 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)=-1465.707 E(kin)=12473.049 temperature=498.984 | | Etotal =-13938.756 grad(E)=36.687 E(BOND)=4419.362 E(ANGL)=3078.364 | | E(DIHE)=3414.397 E(IMPR)=210.920 E(VDW )=1384.145 E(ELEC)=-26532.808 | | E(HARM)=0.000 E(CDIH)=31.509 E(NCS )=0.000 E(NOE )=55.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 823444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1269.419 E(kin)=12499.463 temperature=500.041 | | Etotal =-13768.883 grad(E)=36.784 E(BOND)=4351.425 E(ANGL)=3403.642 | | E(DIHE)=2886.515 E(IMPR)=261.411 E(VDW )=980.250 E(ELEC)=-25751.433 | | E(HARM)=0.000 E(CDIH)=24.276 E(NCS )=0.000 E(NOE )=75.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1303.907 E(kin)=12474.335 temperature=499.036 | | Etotal =-13778.241 grad(E)=36.568 E(BOND)=4282.763 E(ANGL)=3321.161 | | E(DIHE)=3118.130 E(IMPR)=246.668 E(VDW )=1347.049 E(ELEC)=-26188.958 | | E(HARM)=0.000 E(CDIH)=26.579 E(NCS )=0.000 E(NOE )=68.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.320 E(kin)=149.819 temperature=5.994 | | Etotal =177.610 grad(E)=0.320 E(BOND)=108.555 E(ANGL)=82.861 | | E(DIHE)=137.790 E(IMPR)=13.564 E(VDW )=160.610 E(ELEC)=249.011 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=7.514 | | 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 825297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1712.327 E(kin)=12543.766 temperature=501.813 | | Etotal =-14256.093 grad(E)=36.428 E(BOND)=4133.790 E(ANGL)=3504.545 | | E(DIHE)=2755.340 E(IMPR)=302.195 E(VDW )=808.732 E(ELEC)=-25884.781 | | E(HARM)=0.000 E(CDIH)=34.781 E(NCS )=0.000 E(NOE )=89.306 | | 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)=-1525.103 E(kin)=12555.711 temperature=502.291 | | Etotal =-14080.815 grad(E)=36.311 E(BOND)=4182.799 E(ANGL)=3470.047 | | E(DIHE)=2803.856 E(IMPR)=295.102 E(VDW )=750.939 E(ELEC)=-25684.607 | | E(HARM)=0.000 E(CDIH)=27.124 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 50 steps ----------------------- | E(kin)+E(total)=128.355 E(kin)=103.563 temperature=4.143 | | Etotal =147.043 grad(E)=0.272 E(BOND)=85.664 E(ANGL)=60.014 | | E(DIHE)=38.706 E(IMPR)=19.766 E(VDW )=81.254 E(ELEC)=107.234 | | E(HARM)=0.000 E(CDIH)=5.305 E(NCS )=0.000 E(NOE )=7.375 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1414.505 E(kin)=12515.023 temperature=500.663 | | Etotal =-13929.528 grad(E)=36.439 E(BOND)=4232.781 E(ANGL)=3395.604 | | E(DIHE)=2960.993 E(IMPR)=270.885 E(VDW )=1048.994 E(ELEC)=-25936.782 | | E(HARM)=0.000 E(CDIH)=26.851 E(NCS )=0.000 E(NOE )=71.146 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.798 E(kin)=135.059 temperature=5.403 | | Etotal =222.421 grad(E)=0.323 E(BOND)=109.815 E(ANGL)=103.805 | | E(DIHE)=186.907 E(IMPR)=29.561 E(VDW )=324.092 E(ELEC)=316.773 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=7.946 | | 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 829725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2203.037 E(kin)=12626.049 temperature=505.105 | | Etotal =-14829.086 grad(E)=36.132 E(BOND)=4048.154 E(ANGL)=3448.861 | | E(DIHE)=2667.519 E(IMPR)=327.351 E(VDW )=982.446 E(ELEC)=-26417.039 | | E(HARM)=0.000 E(CDIH)=33.778 E(NCS )=0.000 E(NOE )=79.845 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1968.586 E(kin)=12562.483 temperature=502.562 | | Etotal =-14531.069 grad(E)=36.003 E(BOND)=4117.360 E(ANGL)=3464.377 | | E(DIHE)=2700.628 E(IMPR)=317.756 E(VDW )=843.868 E(ELEC)=-26089.132 | | E(HARM)=0.000 E(CDIH)=28.494 E(NCS )=0.000 E(NOE )=85.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.948 E(kin)=107.565 temperature=4.303 | | Etotal =182.206 grad(E)=0.440 E(BOND)=87.181 E(ANGL)=69.989 | | E(DIHE)=33.134 E(IMPR)=13.276 E(VDW )=56.939 E(ELEC)=163.776 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=5.915 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1599.199 E(kin)=12530.843 temperature=501.296 | | Etotal =-14130.042 grad(E)=36.294 E(BOND)=4194.307 E(ANGL)=3418.528 | | E(DIHE)=2874.205 E(IMPR)=286.509 E(VDW )=980.618 E(ELEC)=-25987.566 | | E(HARM)=0.000 E(CDIH)=27.399 E(NCS )=0.000 E(NOE )=75.957 | | 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 150 steps ----------------------- | E(kin)+E(total)=307.011 E(kin)=128.522 temperature=5.142 | | Etotal =352.787 grad(E)=0.420 E(BOND)=116.334 E(ANGL)=99.336 | | E(DIHE)=196.773 E(IMPR)=33.608 E(VDW )=283.646 E(ELEC)=284.597 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=10.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 837508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 839069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 841108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 844975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2530.706 E(kin)=12652.143 temperature=506.149 | | Etotal =-15182.848 grad(E)=35.684 E(BOND)=4007.379 E(ANGL)=3436.515 | | E(DIHE)=2653.651 E(IMPR)=350.561 E(VDW )=983.231 E(ELEC)=-26740.996 | | E(HARM)=0.000 E(CDIH)=43.593 E(NCS )=0.000 E(NOE )=83.218 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2359.615 E(kin)=12539.516 temperature=501.643 | | Etotal =-14899.131 grad(E)=35.726 E(BOND)=4062.535 E(ANGL)=3456.220 | | E(DIHE)=2648.554 E(IMPR)=355.338 E(VDW )=1023.507 E(ELEC)=-26560.338 | | E(HARM)=0.000 E(CDIH)=26.459 E(NCS )=0.000 E(NOE )=88.594 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.607 E(kin)=98.090 temperature=3.924 | | Etotal =126.175 grad(E)=0.358 E(BOND)=68.530 E(ANGL)=73.467 | | E(DIHE)=12.472 E(IMPR)=13.913 E(VDW )=54.386 E(ELEC)=133.138 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=5.722 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1789.303 E(kin)=12533.011 temperature=501.383 | | Etotal =-14322.314 grad(E)=36.152 E(BOND)=4161.364 E(ANGL)=3427.951 | | E(DIHE)=2817.792 E(IMPR)=303.716 E(VDW )=991.341 E(ELEC)=-26130.759 | | E(HARM)=0.000 E(CDIH)=27.164 E(NCS )=0.000 E(NOE )=79.117 | | 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 200 steps ----------------------- | E(kin)+E(total)=424.127 E(kin)=121.688 temperature=4.868 | | Etotal =456.322 grad(E)=0.474 E(BOND)=120.748 E(ANGL)=94.955 | | E(DIHE)=196.535 E(IMPR)=42.235 E(VDW )=247.842 E(ELEC)=355.937 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=10.638 | | 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 847136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 851849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 854230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 856756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2614.519 E(kin)=12494.360 temperature=499.837 | | Etotal =-15108.879 grad(E)=35.421 E(BOND)=4091.157 E(ANGL)=3437.101 | | E(DIHE)=2661.837 E(IMPR)=384.797 E(VDW )=988.790 E(ELEC)=-26793.498 | | E(HARM)=0.000 E(CDIH)=33.110 E(NCS )=0.000 E(NOE )=87.826 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2618.167 E(kin)=12503.256 temperature=500.193 | | Etotal =-15121.423 grad(E)=35.517 E(BOND)=4044.965 E(ANGL)=3492.604 | | E(DIHE)=2663.435 E(IMPR)=357.290 E(VDW )=1010.204 E(ELEC)=-26802.444 | | E(HARM)=0.000 E(CDIH)=30.079 E(NCS )=0.000 E(NOE )=82.446 | | 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)=21.512 E(kin)=79.849 temperature=3.194 | | Etotal =83.714 grad(E)=0.412 E(BOND)=58.070 E(ANGL)=61.539 | | E(DIHE)=13.836 E(IMPR)=9.237 E(VDW )=23.026 E(ELEC)=39.719 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=8.198 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1955.076 E(kin)=12527.060 temperature=501.145 | | Etotal =-14482.136 grad(E)=36.025 E(BOND)=4138.084 E(ANGL)=3440.882 | | E(DIHE)=2786.921 E(IMPR)=314.431 E(VDW )=995.113 E(ELEC)=-26265.096 | | E(HARM)=0.000 E(CDIH)=27.747 E(NCS )=0.000 E(NOE )=79.782 | | 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 250 steps ----------------------- | E(kin)+E(total)=503.907 E(kin)=115.166 temperature=4.607 | | Etotal =519.767 grad(E)=0.528 E(BOND)=120.442 E(ANGL)=92.948 | | E(DIHE)=186.417 E(IMPR)=43.627 E(VDW )=222.044 E(ELEC)=416.958 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=10.283 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 859130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 861836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 864072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2933.954 E(kin)=12508.334 temperature=500.396 | | Etotal =-15442.288 grad(E)=35.059 E(BOND)=3991.747 E(ANGL)=3476.164 | | E(DIHE)=2600.619 E(IMPR)=376.476 E(VDW )=993.967 E(ELEC)=-26965.946 | | E(HARM)=0.000 E(CDIH)=16.615 E(NCS )=0.000 E(NOE )=68.069 | | 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)=-2690.732 E(kin)=12536.612 temperature=501.527 | | Etotal =-15227.344 grad(E)=35.465 E(BOND)=4037.942 E(ANGL)=3493.086 | | E(DIHE)=2637.442 E(IMPR)=371.369 E(VDW )=961.152 E(ELEC)=-26846.917 | | E(HARM)=0.000 E(CDIH)=29.429 E(NCS )=0.000 E(NOE )=89.155 | | 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)=91.395 E(kin)=73.502 temperature=2.940 | | Etotal =136.810 grad(E)=0.227 E(BOND)=52.768 E(ANGL)=49.031 | | E(DIHE)=25.082 E(IMPR)=6.954 E(VDW )=26.927 E(ELEC)=89.345 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=15.486 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-2077.685 E(kin)=12528.652 temperature=501.209 | | Etotal =-14606.337 grad(E)=35.932 E(BOND)=4121.394 E(ANGL)=3449.582 | | E(DIHE)=2762.008 E(IMPR)=323.920 E(VDW )=989.453 E(ELEC)=-26362.066 | | E(HARM)=0.000 E(CDIH)=28.027 E(NCS )=0.000 E(NOE )=81.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=536.804 E(kin)=109.388 temperature=4.376 | | Etotal =552.613 grad(E)=0.533 E(BOND)=118.091 E(ANGL)=89.323 | | E(DIHE)=179.353 E(IMPR)=45.215 E(VDW )=203.389 E(ELEC)=439.574 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=11.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 871919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2916.103 E(kin)=12582.011 temperature=503.343 | | Etotal =-15498.114 grad(E)=35.133 E(BOND)=4060.425 E(ANGL)=3446.988 | | E(DIHE)=2643.307 E(IMPR)=409.079 E(VDW )=981.139 E(ELEC)=-27150.297 | | E(HARM)=0.000 E(CDIH)=37.105 E(NCS )=0.000 E(NOE )=74.139 | | 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)=-2930.760 E(kin)=12498.183 temperature=499.990 | | Etotal =-15428.943 grad(E)=35.299 E(BOND)=4010.994 E(ANGL)=3510.855 | | E(DIHE)=2604.120 E(IMPR)=379.553 E(VDW )=1039.067 E(ELEC)=-27090.954 | | E(HARM)=0.000 E(CDIH)=29.532 E(NCS )=0.000 E(NOE )=87.890 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.418 E(kin)=82.246 temperature=3.290 | | Etotal =87.757 grad(E)=0.266 E(BOND)=61.402 E(ANGL)=54.411 | | E(DIHE)=13.123 E(IMPR)=13.436 E(VDW )=40.295 E(ELEC)=77.525 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=6.417 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-2199.553 E(kin)=12524.300 temperature=501.035 | | Etotal =-14723.852 grad(E)=35.841 E(BOND)=4105.622 E(ANGL)=3458.336 | | E(DIHE)=2739.452 E(IMPR)=331.868 E(VDW )=996.541 E(ELEC)=-26466.193 | | E(HARM)=0.000 E(CDIH)=28.242 E(NCS )=0.000 E(NOE )=82.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=579.977 E(kin)=106.473 temperature=4.259 | | Etotal =587.974 grad(E)=0.550 E(BOND)=118.255 E(ANGL)=87.872 | | E(DIHE)=175.069 E(IMPR)=46.445 E(VDW )=189.713 E(ELEC)=481.180 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=11.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 881729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3270.115 E(kin)=12615.126 temperature=504.668 | | Etotal =-15885.241 grad(E)=34.732 E(BOND)=3887.326 E(ANGL)=3410.676 | | E(DIHE)=2631.455 E(IMPR)=380.569 E(VDW )=850.332 E(ELEC)=-27157.902 | | E(HARM)=0.000 E(CDIH)=26.114 E(NCS )=0.000 E(NOE )=86.188 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3109.793 E(kin)=12541.450 temperature=501.721 | | Etotal =-15651.243 grad(E)=35.189 E(BOND)=3980.647 E(ANGL)=3471.614 | | E(DIHE)=2633.065 E(IMPR)=386.947 E(VDW )=859.280 E(ELEC)=-27091.361 | | E(HARM)=0.000 E(CDIH)=29.346 E(NCS )=0.000 E(NOE )=79.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.681 E(kin)=81.596 temperature=3.264 | | Etotal =101.721 grad(E)=0.238 E(BOND)=59.883 E(ANGL)=48.512 | | E(DIHE)=14.048 E(IMPR)=11.567 E(VDW )=50.548 E(ELEC)=74.101 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=7.449 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-2313.333 E(kin)=12526.443 temperature=501.120 | | Etotal =-14839.776 grad(E)=35.760 E(BOND)=4090.001 E(ANGL)=3459.995 | | E(DIHE)=2726.154 E(IMPR)=338.753 E(VDW )=979.383 E(ELEC)=-26544.339 | | E(HARM)=0.000 E(CDIH)=28.380 E(NCS )=0.000 E(NOE )=81.897 | | 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 400 steps ----------------------- | E(kin)+E(total)=621.065 E(kin)=103.845 temperature=4.154 | | Etotal =630.763 grad(E)=0.564 E(BOND)=119.970 E(ANGL)=84.082 | | E(DIHE)=167.573 E(IMPR)=47.287 E(VDW )=184.044 E(ELEC)=496.011 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=11.087 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 894933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3339.720 E(kin)=12519.960 temperature=500.861 | | Etotal =-15859.679 grad(E)=35.019 E(BOND)=3916.973 E(ANGL)=3515.449 | | E(DIHE)=2637.384 E(IMPR)=398.112 E(VDW )=913.076 E(ELEC)=-27331.024 | | E(HARM)=0.000 E(CDIH)=16.488 E(NCS )=0.000 E(NOE )=73.863 | | 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)=-3358.394 E(kin)=12506.115 temperature=500.307 | | Etotal =-15864.509 grad(E)=35.038 E(BOND)=3960.475 E(ANGL)=3457.557 | | E(DIHE)=2627.848 E(IMPR)=393.695 E(VDW )=921.830 E(ELEC)=-27319.534 | | E(HARM)=0.000 E(CDIH)=25.837 E(NCS )=0.000 E(NOE )=67.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.849 E(kin)=70.391 temperature=2.816 | | Etotal =71.959 grad(E)=0.251 E(BOND)=44.950 E(ANGL)=42.881 | | E(DIHE)=10.063 E(IMPR)=5.481 E(VDW )=30.498 E(ELEC)=52.350 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=8.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-2429.451 E(kin)=12524.185 temperature=501.030 | | Etotal =-14953.635 grad(E)=35.680 E(BOND)=4075.609 E(ANGL)=3459.724 | | E(DIHE)=2715.231 E(IMPR)=344.858 E(VDW )=972.988 E(ELEC)=-26630.472 | | E(HARM)=0.000 E(CDIH)=28.098 E(NCS )=0.000 E(NOE )=80.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=671.503 E(kin)=100.881 temperature=4.036 | | Etotal =676.714 grad(E)=0.584 E(BOND)=121.141 E(ANGL)=80.555 | | E(DIHE)=161.016 E(IMPR)=47.844 E(VDW )=174.754 E(ELEC)=527.585 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=11.697 | | 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 906908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3474.630 E(kin)=12558.388 temperature=502.398 | | Etotal =-16033.018 grad(E)=35.113 E(BOND)=3946.363 E(ANGL)=3401.067 | | E(DIHE)=2574.876 E(IMPR)=365.165 E(VDW )=931.793 E(ELEC)=-27368.551 | | E(HARM)=0.000 E(CDIH)=32.826 E(NCS )=0.000 E(NOE )=83.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3416.208 E(kin)=12517.424 temperature=500.760 | | Etotal =-15933.632 grad(E)=35.047 E(BOND)=3953.793 E(ANGL)=3449.078 | | E(DIHE)=2602.494 E(IMPR)=390.656 E(VDW )=962.874 E(ELEC)=-27398.412 | | E(HARM)=0.000 E(CDIH)=25.087 E(NCS )=0.000 E(NOE )=80.797 | | 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 50 steps ----------------------- | E(kin)+E(total)=76.660 E(kin)=72.126 temperature=2.885 | | Etotal =98.420 grad(E)=0.159 E(BOND)=58.329 E(ANGL)=44.605 | | E(DIHE)=17.794 E(IMPR)=16.957 E(VDW )=40.707 E(ELEC)=52.135 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=7.004 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-2528.126 E(kin)=12523.509 temperature=501.003 | | Etotal =-15051.635 grad(E)=35.616 E(BOND)=4063.427 E(ANGL)=3458.660 | | E(DIHE)=2703.957 E(IMPR)=349.437 E(VDW )=971.977 E(ELEC)=-26707.266 | | E(HARM)=0.000 E(CDIH)=27.797 E(NCS )=0.000 E(NOE )=80.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=702.883 E(kin)=98.405 temperature=3.937 | | Etotal =706.789 grad(E)=0.588 E(BOND)=121.997 E(ANGL)=77.778 | | E(DIHE)=156.554 E(IMPR)=47.725 E(VDW )=166.313 E(ELEC)=551.234 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=11.317 | | 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 920321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3698.734 E(kin)=12512.171 temperature=500.549 | | Etotal =-16210.905 grad(E)=34.754 E(BOND)=3943.204 E(ANGL)=3392.818 | | E(DIHE)=2584.192 E(IMPR)=365.476 E(VDW )=934.104 E(ELEC)=-27530.692 | | E(HARM)=0.000 E(CDIH)=26.141 E(NCS )=0.000 E(NOE )=73.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3585.445 E(kin)=12524.429 temperature=501.040 | | Etotal =-16109.874 grad(E)=34.948 E(BOND)=3931.760 E(ANGL)=3417.980 | | E(DIHE)=2562.483 E(IMPR)=384.012 E(VDW )=900.284 E(ELEC)=-27405.824 | | E(HARM)=0.000 E(CDIH)=29.760 E(NCS )=0.000 E(NOE )=69.670 | | 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)=57.796 E(kin)=64.612 temperature=2.585 | | Etotal =84.420 grad(E)=0.176 E(BOND)=57.878 E(ANGL)=52.969 | | E(DIHE)=15.650 E(IMPR)=10.678 E(VDW )=32.335 E(ELEC)=82.215 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=8.205 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-2624.246 E(kin)=12523.592 temperature=501.006 | | Etotal =-15147.839 grad(E)=35.556 E(BOND)=4051.457 E(ANGL)=3454.962 | | E(DIHE)=2691.096 E(IMPR)=352.581 E(VDW )=965.459 E(ELEC)=-26770.771 | | E(HARM)=0.000 E(CDIH)=27.975 E(NCS )=0.000 E(NOE )=79.402 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=736.088 E(kin)=95.827 temperature=3.834 | | Etotal =739.822 grad(E)=0.595 E(BOND)=123.562 E(ANGL)=76.754 | | E(DIHE)=154.782 E(IMPR)=46.688 E(VDW )=160.204 E(ELEC)=563.187 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=11.490 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 933209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3906.905 E(kin)=12481.845 temperature=499.336 | | Etotal =-16388.750 grad(E)=34.763 E(BOND)=3991.393 E(ANGL)=3354.642 | | E(DIHE)=2582.847 E(IMPR)=395.485 E(VDW )=1006.502 E(ELEC)=-27800.488 | | E(HARM)=0.000 E(CDIH)=14.153 E(NCS )=0.000 E(NOE )=66.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3836.194 E(kin)=12523.412 temperature=500.999 | | Etotal =-16359.606 grad(E)=34.713 E(BOND)=3904.701 E(ANGL)=3411.826 | | E(DIHE)=2574.552 E(IMPR)=369.323 E(VDW )=909.119 E(ELEC)=-27626.351 | | E(HARM)=0.000 E(CDIH)=26.683 E(NCS )=0.000 E(NOE )=70.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.404 E(kin)=54.149 temperature=2.166 | | Etotal =78.375 grad(E)=0.153 E(BOND)=54.312 E(ANGL)=39.870 | | E(DIHE)=8.337 E(IMPR)=12.940 E(VDW )=39.988 E(ELEC)=81.596 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=4.791 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-2725.242 E(kin)=12523.577 temperature=501.006 | | Etotal =-15248.819 grad(E)=35.485 E(BOND)=4039.228 E(ANGL)=3451.367 | | E(DIHE)=2681.384 E(IMPR)=353.976 E(VDW )=960.764 E(ELEC)=-26842.069 | | E(HARM)=0.000 E(CDIH)=27.867 E(NCS )=0.000 E(NOE )=78.664 | | E(COUP)=0.000 E(CARB)=0.000 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)=780.600 E(kin)=93.070 temperature=3.723 | | Etotal =783.840 grad(E)=0.617 E(BOND)=126.041 E(ANGL)=75.332 | | E(DIHE)=151.672 E(IMPR)=45.094 E(VDW )=154.604 E(ELEC)=589.254 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=11.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 942272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3921.809 E(kin)=12556.522 temperature=502.324 | | Etotal =-16478.331 grad(E)=34.577 E(BOND)=3850.938 E(ANGL)=3380.940 | | E(DIHE)=2591.493 E(IMPR)=399.598 E(VDW )=1002.089 E(ELEC)=-27786.365 | | E(HARM)=0.000 E(CDIH)=13.090 E(NCS )=0.000 E(NOE )=69.886 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3965.535 E(kin)=12501.931 temperature=500.140 | | Etotal =-16467.466 grad(E)=34.586 E(BOND)=3884.240 E(ANGL)=3372.691 | | E(DIHE)=2588.818 E(IMPR)=394.501 E(VDW )=1016.482 E(ELEC)=-27812.438 | | E(HARM)=0.000 E(CDIH)=22.604 E(NCS )=0.000 E(NOE )=65.637 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.473 E(kin)=54.754 temperature=2.190 | | Etotal =61.548 grad(E)=0.156 E(BOND)=46.585 E(ANGL)=38.591 | | E(DIHE)=14.970 E(IMPR)=9.042 E(VDW )=45.589 E(ELEC)=74.827 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=5.042 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2820.649 E(kin)=12521.912 temperature=500.939 | | Etotal =-15342.561 grad(E)=35.416 E(BOND)=4027.306 E(ANGL)=3445.315 | | E(DIHE)=2674.264 E(IMPR)=357.093 E(VDW )=965.050 E(ELEC)=-26916.713 | | E(HARM)=0.000 E(CDIH)=27.463 E(NCS )=0.000 E(NOE )=77.662 | | 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 650 steps ----------------------- | E(kin)+E(total)=819.646 E(kin)=90.882 temperature=3.636 | | Etotal =820.296 grad(E)=0.641 E(BOND)=128.596 E(ANGL)=76.108 | | E(DIHE)=147.853 E(IMPR)=44.721 E(VDW )=149.813 E(ELEC)=622.738 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=11.533 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 952468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3792.606 E(kin)=12474.536 temperature=499.044 | | Etotal =-16267.143 grad(E)=34.966 E(BOND)=3920.410 E(ANGL)=3366.026 | | E(DIHE)=2595.992 E(IMPR)=375.755 E(VDW )=822.174 E(ELEC)=-27447.194 | | E(HARM)=0.000 E(CDIH)=34.297 E(NCS )=0.000 E(NOE )=65.398 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3872.789 E(kin)=12482.093 temperature=499.346 | | Etotal =-16354.882 grad(E)=34.651 E(BOND)=3888.480 E(ANGL)=3410.209 | | E(DIHE)=2599.371 E(IMPR)=393.503 E(VDW )=918.199 E(ELEC)=-27659.430 | | E(HARM)=0.000 E(CDIH)=26.275 E(NCS )=0.000 E(NOE )=68.510 | | 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)=46.687 E(kin)=50.136 temperature=2.006 | | Etotal =69.705 grad(E)=0.221 E(BOND)=53.652 E(ANGL)=47.719 | | E(DIHE)=9.755 E(IMPR)=10.001 E(VDW )=86.185 E(ELEC)=153.935 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=9.352 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-2895.802 E(kin)=12519.068 temperature=500.825 | | Etotal =-15414.870 grad(E)=35.362 E(BOND)=4017.389 E(ANGL)=3442.807 | | E(DIHE)=2668.914 E(IMPR)=359.694 E(VDW )=961.704 E(ELEC)=-26969.764 | | E(HARM)=0.000 E(CDIH)=27.378 E(NCS )=0.000 E(NOE )=77.008 | | E(COUP)=0.000 E(CARB)=0.000 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)=835.112 E(kin)=89.187 temperature=3.568 | | Etotal =832.550 grad(E)=0.651 E(BOND)=129.767 E(ANGL)=74.987 | | E(DIHE)=143.798 E(IMPR)=44.184 E(VDW )=146.687 E(ELEC)=631.175 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=11.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4075.125 E(kin)=12505.698 temperature=500.290 | | Etotal =-16580.822 grad(E)=34.491 E(BOND)=3767.677 E(ANGL)=3441.568 | | E(DIHE)=2591.185 E(IMPR)=354.441 E(VDW )=834.159 E(ELEC)=-27673.685 | | E(HARM)=0.000 E(CDIH)=38.068 E(NCS )=0.000 E(NOE )=65.765 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3918.913 E(kin)=12533.270 temperature=501.393 | | Etotal =-16452.184 grad(E)=34.586 E(BOND)=3870.431 E(ANGL)=3399.922 | | E(DIHE)=2592.109 E(IMPR)=365.078 E(VDW )=832.979 E(ELEC)=-27626.741 | | E(HARM)=0.000 E(CDIH)=30.789 E(NCS )=0.000 E(NOE )=83.249 | | 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)=81.392 E(kin)=42.379 temperature=1.695 | | Etotal =95.468 grad(E)=0.140 E(BOND)=49.619 E(ANGL)=47.545 | | E(DIHE)=8.566 E(IMPR)=18.069 E(VDW )=45.573 E(ELEC)=95.603 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=11.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2964.009 E(kin)=12520.015 temperature=500.863 | | Etotal =-15484.024 grad(E)=35.310 E(BOND)=4007.592 E(ANGL)=3439.948 | | E(DIHE)=2663.794 E(IMPR)=360.053 E(VDW )=953.122 E(ELEC)=-27013.563 | | E(HARM)=0.000 E(CDIH)=27.605 E(NCS )=0.000 E(NOE )=77.424 | | 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 750 steps ----------------------- | E(kin)+E(total)=846.458 E(kin)=86.927 temperature=3.478 | | Etotal =845.276 grad(E)=0.659 E(BOND)=131.244 E(ANGL)=74.252 | | E(DIHE)=140.254 E(IMPR)=42.961 E(VDW )=145.781 E(ELEC)=631.893 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=11.727 | | 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 969427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3999.697 E(kin)=12505.979 temperature=500.302 | | Etotal =-16505.676 grad(E)=34.585 E(BOND)=3867.648 E(ANGL)=3424.229 | | E(DIHE)=2605.703 E(IMPR)=361.640 E(VDW )=721.695 E(ELEC)=-27582.817 | | E(HARM)=0.000 E(CDIH)=28.408 E(NCS )=0.000 E(NOE )=67.819 | | 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)=-4011.031 E(kin)=12488.947 temperature=499.620 | | Etotal =-16499.978 grad(E)=34.555 E(BOND)=3856.097 E(ANGL)=3397.699 | | E(DIHE)=2590.750 E(IMPR)=357.948 E(VDW )=768.985 E(ELEC)=-27575.484 | | E(HARM)=0.000 E(CDIH)=29.139 E(NCS )=0.000 E(NOE )=74.888 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.381 E(kin)=56.515 temperature=2.261 | | Etotal =69.201 grad(E)=0.205 E(BOND)=43.493 E(ANGL)=57.483 | | E(DIHE)=8.968 E(IMPR)=6.130 E(VDW )=46.940 E(ELEC)=56.612 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=5.773 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3029.448 E(kin)=12518.073 temperature=500.786 | | Etotal =-15547.521 grad(E)=35.263 E(BOND)=3998.124 E(ANGL)=3437.308 | | E(DIHE)=2659.229 E(IMPR)=359.921 E(VDW )=941.614 E(ELEC)=-27048.683 | | E(HARM)=0.000 E(CDIH)=27.701 E(NCS )=0.000 E(NOE )=77.266 | | 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 800 steps ----------------------- | E(kin)+E(total)=857.968 E(kin)=85.675 temperature=3.427 | | Etotal =854.759 grad(E)=0.666 E(BOND)=132.708 E(ANGL)=74.026 | | E(DIHE)=136.965 E(IMPR)=41.628 E(VDW )=148.486 E(ELEC)=626.925 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=11.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 976321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3918.133 E(kin)=12520.388 temperature=500.878 | | Etotal =-16438.521 grad(E)=34.795 E(BOND)=3837.386 E(ANGL)=3422.188 | | E(DIHE)=2571.509 E(IMPR)=366.578 E(VDW )=834.897 E(ELEC)=-27591.514 | | E(HARM)=0.000 E(CDIH)=37.497 E(NCS )=0.000 E(NOE )=82.938 | | 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)=-3952.167 E(kin)=12489.545 temperature=499.644 | | Etotal =-16441.712 grad(E)=34.654 E(BOND)=3873.046 E(ANGL)=3406.125 | | E(DIHE)=2592.291 E(IMPR)=366.424 E(VDW )=777.808 E(ELEC)=-27577.910 | | E(HARM)=0.000 E(CDIH)=32.745 E(NCS )=0.000 E(NOE )=87.760 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.770 E(kin)=32.254 temperature=1.290 | | Etotal =36.921 grad(E)=0.097 E(BOND)=35.397 E(ANGL)=34.019 | | E(DIHE)=11.575 E(IMPR)=6.803 E(VDW )=21.113 E(ELEC)=30.316 | | E(HARM)=0.000 E(CDIH)=6.033 E(NCS )=0.000 E(NOE )=8.126 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3083.726 E(kin)=12516.395 temperature=500.718 | | Etotal =-15600.121 grad(E)=35.227 E(BOND)=3990.766 E(ANGL)=3435.473 | | E(DIHE)=2655.291 E(IMPR)=360.304 E(VDW )=931.978 E(ELEC)=-27079.814 | | E(HARM)=0.000 E(CDIH)=27.998 E(NCS )=0.000 E(NOE )=77.883 | | 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 850 steps ----------------------- | E(kin)+E(total)=860.227 E(kin)=83.753 temperature=3.351 | | Etotal =855.560 grad(E)=0.662 E(BOND)=132.345 E(ANGL)=72.660 | | E(DIHE)=133.835 E(IMPR)=40.448 E(VDW )=149.208 E(ELEC)=620.867 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=11.560 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 980625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4010.563 E(kin)=12484.841 temperature=499.456 | | Etotal =-16495.404 grad(E)=34.986 E(BOND)=3923.898 E(ANGL)=3414.785 | | E(DIHE)=2541.333 E(IMPR)=356.015 E(VDW )=738.284 E(ELEC)=-27595.114 | | E(HARM)=0.000 E(CDIH)=37.546 E(NCS )=0.000 E(NOE )=87.849 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3985.836 E(kin)=12510.010 temperature=500.463 | | Etotal =-16495.846 grad(E)=34.619 E(BOND)=3874.583 E(ANGL)=3416.926 | | E(DIHE)=2561.272 E(IMPR)=362.090 E(VDW )=792.974 E(ELEC)=-27609.533 | | E(HARM)=0.000 E(CDIH)=30.271 E(NCS )=0.000 E(NOE )=75.571 | | 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)=35.794 E(kin)=48.331 temperature=1.933 | | Etotal =55.293 grad(E)=0.178 E(BOND)=44.675 E(ANGL)=38.191 | | E(DIHE)=10.567 E(IMPR)=8.363 E(VDW )=44.363 E(ELEC)=40.256 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=7.887 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3133.843 E(kin)=12516.040 temperature=500.704 | | Etotal =-15649.883 grad(E)=35.193 E(BOND)=3984.312 E(ANGL)=3434.443 | | E(DIHE)=2650.068 E(IMPR)=360.403 E(VDW )=924.255 E(ELEC)=-27109.243 | | E(HARM)=0.000 E(CDIH)=28.124 E(NCS )=0.000 E(NOE )=77.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=861.192 E(kin)=82.200 temperature=3.288 | | Etotal =856.495 grad(E)=0.660 E(BOND)=131.762 E(ANGL)=71.311 | | E(DIHE)=131.859 E(IMPR)=39.359 E(VDW )=148.826 E(ELEC)=615.527 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=11.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 986013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4115.436 E(kin)=12444.867 temperature=497.857 | | Etotal =-16560.303 grad(E)=34.772 E(BOND)=3899.953 E(ANGL)=3309.846 | | E(DIHE)=2558.493 E(IMPR)=363.137 E(VDW )=793.039 E(ELEC)=-27574.529 | | E(HARM)=0.000 E(CDIH)=23.641 E(NCS )=0.000 E(NOE )=66.117 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4088.527 E(kin)=12509.326 temperature=500.436 | | Etotal =-16597.853 grad(E)=34.609 E(BOND)=3856.372 E(ANGL)=3383.127 | | E(DIHE)=2558.800 E(IMPR)=358.795 E(VDW )=738.380 E(ELEC)=-27599.599 | | E(HARM)=0.000 E(CDIH)=24.695 E(NCS )=0.000 E(NOE )=81.576 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.788 E(kin)=52.493 temperature=2.100 | | Etotal =65.222 grad(E)=0.242 E(BOND)=48.613 E(ANGL)=52.393 | | E(DIHE)=12.123 E(IMPR)=3.388 E(VDW )=48.554 E(ELEC)=36.221 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=5.982 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3184.090 E(kin)=12515.687 temperature=500.690 | | Etotal =-15699.776 grad(E)=35.162 E(BOND)=3977.578 E(ANGL)=3431.742 | | E(DIHE)=2645.264 E(IMPR)=360.318 E(VDW )=914.473 E(ELEC)=-27135.051 | | E(HARM)=0.000 E(CDIH)=27.944 E(NCS )=0.000 E(NOE )=77.956 | | E(COUP)=0.000 E(CARB)=0.000 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)=864.969 E(kin)=80.923 temperature=3.237 | | Etotal =860.236 grad(E)=0.657 E(BOND)=131.864 E(ANGL)=71.368 | | E(DIHE)=129.980 E(IMPR)=38.319 E(VDW )=151.097 E(ELEC)=609.090 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=11.213 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 989238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4034.876 E(kin)=12486.191 temperature=499.510 | | Etotal =-16521.066 grad(E)=34.788 E(BOND)=3907.184 E(ANGL)=3332.700 | | E(DIHE)=2570.614 E(IMPR)=332.979 E(VDW )=744.398 E(ELEC)=-27512.296 | | E(HARM)=0.000 E(CDIH)=30.513 E(NCS )=0.000 E(NOE )=72.842 | | 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)=-4073.760 E(kin)=12490.110 temperature=499.667 | | Etotal =-16563.870 grad(E)=34.594 E(BOND)=3866.446 E(ANGL)=3353.257 | | E(DIHE)=2556.904 E(IMPR)=341.912 E(VDW )=754.225 E(ELEC)=-27537.579 | | E(HARM)=0.000 E(CDIH)=25.720 E(NCS )=0.000 E(NOE )=75.245 | | 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)=34.816 E(kin)=68.414 temperature=2.737 | | Etotal =74.190 grad(E)=0.280 E(BOND)=63.017 E(ANGL)=40.874 | | E(DIHE)=6.297 E(IMPR)=10.076 E(VDW )=33.814 E(ELEC)=34.723 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=8.656 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3228.573 E(kin)=12514.408 temperature=500.639 | | Etotal =-15742.981 grad(E)=35.134 E(BOND)=3972.021 E(ANGL)=3427.818 | | E(DIHE)=2640.846 E(IMPR)=359.398 E(VDW )=906.460 E(ELEC)=-27155.177 | | E(HARM)=0.000 E(CDIH)=27.832 E(NCS )=0.000 E(NOE )=77.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=865.113 E(kin)=80.537 temperature=3.222 | | Etotal =859.504 grad(E)=0.656 E(BOND)=131.544 E(ANGL)=72.214 | | E(DIHE)=128.152 E(IMPR)=37.631 E(VDW )=151.544 E(ELEC)=600.165 | | E(HARM)=0.000 E(CDIH)=6.269 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 991864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3952.168 E(kin)=12501.033 temperature=500.104 | | Etotal =-16453.202 grad(E)=34.708 E(BOND)=3860.355 E(ANGL)=3418.752 | | E(DIHE)=2545.645 E(IMPR)=347.521 E(VDW )=556.185 E(ELEC)=-27270.441 | | E(HARM)=0.000 E(CDIH)=23.366 E(NCS )=0.000 E(NOE )=65.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4048.429 E(kin)=12487.944 temperature=499.580 | | Etotal =-16536.374 grad(E)=34.619 E(BOND)=3861.816 E(ANGL)=3391.094 | | E(DIHE)=2541.539 E(IMPR)=349.972 E(VDW )=647.285 E(ELEC)=-27432.033 | | E(HARM)=0.000 E(CDIH)=27.269 E(NCS )=0.000 E(NOE )=76.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.136 E(kin)=53.105 temperature=2.124 | | Etotal =68.761 grad(E)=0.145 E(BOND)=47.024 E(ANGL)=42.061 | | E(DIHE)=11.455 E(IMPR)=8.580 E(VDW )=39.503 E(ELEC)=76.426 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=11.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3267.614 E(kin)=12513.148 temperature=500.588 | | Etotal =-15780.762 grad(E)=35.110 E(BOND)=3966.773 E(ANGL)=3426.069 | | E(DIHE)=2636.117 E(IMPR)=358.949 E(VDW )=894.119 E(ELEC)=-27168.361 | | E(HARM)=0.000 E(CDIH)=27.805 E(NCS )=0.000 E(NOE )=77.766 | | 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 1050 steps ----------------------- | E(kin)+E(total)=862.166 E(kin)=79.645 temperature=3.186 | | Etotal =855.770 grad(E)=0.650 E(BOND)=130.904 E(ANGL)=71.498 | | E(DIHE)=126.863 E(IMPR)=36.827 E(VDW )=158.091 E(ELEC)=588.897 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=11.133 | | 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 995095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4100.160 E(kin)=12424.958 temperature=497.060 | | Etotal =-16525.119 grad(E)=34.840 E(BOND)=3880.064 E(ANGL)=3489.838 | | E(DIHE)=2489.443 E(IMPR)=366.798 E(VDW )=559.564 E(ELEC)=-27445.723 | | E(HARM)=0.000 E(CDIH)=28.154 E(NCS )=0.000 E(NOE )=106.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4027.939 E(kin)=12514.976 temperature=500.662 | | Etotal =-16542.915 grad(E)=34.690 E(BOND)=3864.815 E(ANGL)=3433.394 | | E(DIHE)=2542.293 E(IMPR)=360.060 E(VDW )=577.684 E(ELEC)=-27428.321 | | E(HARM)=0.000 E(CDIH)=28.603 E(NCS )=0.000 E(NOE )=78.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.372 E(kin)=54.013 temperature=2.161 | | Etotal =88.405 grad(E)=0.103 E(BOND)=33.552 E(ANGL)=47.204 | | E(DIHE)=17.026 E(IMPR)=5.775 E(VDW )=16.930 E(ELEC)=70.655 | | E(HARM)=0.000 E(CDIH)=7.407 E(NCS )=0.000 E(NOE )=11.505 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3302.174 E(kin)=12513.231 temperature=500.592 | | Etotal =-15815.405 grad(E)=35.090 E(BOND)=3962.139 E(ANGL)=3426.402 | | E(DIHE)=2631.853 E(IMPR)=359.000 E(VDW )=879.735 E(ELEC)=-27180.177 | | E(HARM)=0.000 E(CDIH)=27.842 E(NCS )=0.000 E(NOE )=77.802 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=857.262 E(kin)=78.662 temperature=3.147 | | Etotal =851.241 grad(E)=0.641 E(BOND)=129.843 E(ANGL)=70.592 | | E(DIHE)=125.530 E(IMPR)=36.002 E(VDW )=167.971 E(ELEC)=578.096 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=11.151 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 998316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4131.187 E(kin)=12433.895 temperature=497.418 | | Etotal =-16565.082 grad(E)=34.716 E(BOND)=3791.633 E(ANGL)=3346.245 | | E(DIHE)=2544.848 E(IMPR)=344.775 E(VDW )=638.467 E(ELEC)=-27353.370 | | E(HARM)=0.000 E(CDIH)=31.330 E(NCS )=0.000 E(NOE )=90.991 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4113.729 E(kin)=12502.035 temperature=500.144 | | Etotal =-16615.764 grad(E)=34.633 E(BOND)=3871.553 E(ANGL)=3396.305 | | E(DIHE)=2516.374 E(IMPR)=368.530 E(VDW )=653.261 E(ELEC)=-27533.208 | | E(HARM)=0.000 E(CDIH)=26.572 E(NCS )=0.000 E(NOE )=84.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.938 E(kin)=50.704 temperature=2.028 | | Etotal =54.697 grad(E)=0.188 E(BOND)=51.729 E(ANGL)=63.690 | | E(DIHE)=13.066 E(IMPR)=21.358 E(VDW )=30.017 E(ELEC)=59.503 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=8.089 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3337.459 E(kin)=12512.744 temperature=500.572 | | Etotal =-15850.203 grad(E)=35.071 E(BOND)=3958.200 E(ANGL)=3425.094 | | E(DIHE)=2626.832 E(IMPR)=359.414 E(VDW )=869.888 E(ELEC)=-27195.526 | | E(HARM)=0.000 E(CDIH)=27.787 E(NCS )=0.000 E(NOE )=78.109 | | E(COUP)=0.000 E(CARB)=0.000 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)=854.619 E(kin)=77.690 temperature=3.108 | | Etotal =848.456 grad(E)=0.635 E(BOND)=128.778 E(ANGL)=70.573 | | E(DIHE)=125.039 E(IMPR)=35.544 E(VDW )=170.762 E(ELEC)=570.090 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=11.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1000996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4083.540 E(kin)=12489.802 temperature=499.655 | | Etotal =-16573.342 grad(E)=35.048 E(BOND)=3876.242 E(ANGL)=3369.623 | | E(DIHE)=2567.604 E(IMPR)=369.304 E(VDW )=544.058 E(ELEC)=-27401.723 | | E(HARM)=0.000 E(CDIH)=39.590 E(NCS )=0.000 E(NOE )=61.959 | | 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)=-4094.337 E(kin)=12496.941 temperature=499.940 | | Etotal =-16591.278 grad(E)=34.685 E(BOND)=3878.251 E(ANGL)=3334.073 | | E(DIHE)=2540.358 E(IMPR)=360.553 E(VDW )=553.252 E(ELEC)=-27359.334 | | E(HARM)=0.000 E(CDIH)=28.414 E(NCS )=0.000 E(NOE )=73.155 | | 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)=30.339 E(kin)=59.037 temperature=2.362 | | Etotal =64.392 grad(E)=0.260 E(BOND)=43.639 E(ANGL)=52.355 | | E(DIHE)=14.880 E(IMPR)=11.429 E(VDW )=24.984 E(ELEC)=38.271 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=8.763 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3368.996 E(kin)=12512.086 temperature=500.546 | | Etotal =-15881.081 grad(E)=35.054 E(BOND)=3954.869 E(ANGL)=3421.301 | | E(DIHE)=2623.229 E(IMPR)=359.461 E(VDW )=856.695 E(ELEC)=-27202.352 | | E(HARM)=0.000 E(CDIH)=27.813 E(NCS )=0.000 E(NOE )=77.902 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=850.208 E(kin)=77.068 temperature=3.083 | | Etotal =843.792 grad(E)=0.629 E(BOND)=127.387 E(ANGL)=72.236 | | E(DIHE)=123.657 E(IMPR)=34.875 E(VDW )=178.813 E(ELEC)=559.100 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=11.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1003218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3986.283 E(kin)=12524.005 temperature=501.023 | | Etotal =-16510.288 grad(E)=34.949 E(BOND)=3914.527 E(ANGL)=3402.875 | | E(DIHE)=2552.894 E(IMPR)=358.034 E(VDW )=632.930 E(ELEC)=-27488.977 | | E(HARM)=0.000 E(CDIH)=30.050 E(NCS )=0.000 E(NOE )=87.380 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4029.678 E(kin)=12486.614 temperature=499.527 | | Etotal =-16516.293 grad(E)=34.725 E(BOND)=3875.528 E(ANGL)=3383.573 | | E(DIHE)=2574.557 E(IMPR)=362.690 E(VDW )=545.951 E(ELEC)=-27366.378 | | E(HARM)=0.000 E(CDIH)=29.765 E(NCS )=0.000 E(NOE )=78.020 | | 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 50 steps ----------------------- | E(kin)+E(total)=60.779 E(kin)=60.429 temperature=2.417 | | Etotal =79.658 grad(E)=0.250 E(BOND)=36.430 E(ANGL)=65.332 | | E(DIHE)=6.323 E(IMPR)=6.575 E(VDW )=47.098 E(ELEC)=52.107 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=7.902 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3395.423 E(kin)=12511.067 temperature=500.505 | | Etotal =-15906.490 grad(E)=35.041 E(BOND)=3951.696 E(ANGL)=3419.792 | | E(DIHE)=2621.282 E(IMPR)=359.591 E(VDW )=844.266 E(ELEC)=-27208.913 | | E(HARM)=0.000 E(CDIH)=27.891 E(NCS )=0.000 E(NOE )=77.907 | | 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 1250 steps ----------------------- | E(kin)+E(total)=843.119 E(kin)=76.635 temperature=3.066 | | Etotal =836.214 grad(E)=0.622 E(BOND)=125.989 E(ANGL)=72.351 | | E(DIHE)=121.540 E(IMPR)=34.201 E(VDW )=185.720 E(ELEC)=548.845 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=10.975 | | 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 1004697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4250.568 E(kin)=12432.060 temperature=497.345 | | Etotal =-16682.628 grad(E)=34.535 E(BOND)=3942.536 E(ANGL)=3300.586 | | E(DIHE)=2548.659 E(IMPR)=379.029 E(VDW )=698.889 E(ELEC)=-27658.571 | | E(HARM)=0.000 E(CDIH)=34.198 E(NCS )=0.000 E(NOE )=72.046 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4179.627 E(kin)=12526.804 temperature=501.135 | | Etotal =-16706.431 grad(E)=34.639 E(BOND)=3867.271 E(ANGL)=3362.565 | | E(DIHE)=2558.314 E(IMPR)=370.911 E(VDW )=609.460 E(ELEC)=-27587.341 | | E(HARM)=0.000 E(CDIH)=33.467 E(NCS )=0.000 E(NOE )=78.922 | | 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 50 steps ----------------------- | E(kin)+E(total)=98.309 E(kin)=67.614 temperature=2.705 | | Etotal =103.881 grad(E)=0.358 E(BOND)=46.288 E(ANGL)=61.567 | | E(DIHE)=10.770 E(IMPR)=8.046 E(VDW )=46.468 E(ELEC)=75.310 | | E(HARM)=0.000 E(CDIH)=5.211 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 1300 steps ----------------------------- | E(kin)+E(total)=-3425.585 E(kin)=12511.672 temperature=500.529 | | Etotal =-15937.257 grad(E)=35.026 E(BOND)=3948.448 E(ANGL)=3417.591 | | E(DIHE)=2618.860 E(IMPR)=360.026 E(VDW )=835.235 E(ELEC)=-27223.468 | | E(HARM)=0.000 E(CDIH)=28.105 E(NCS )=0.000 E(NOE )=77.946 | | 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 1300 steps ----------------------- | E(kin)+E(total)=840.609 E(kin)=76.367 temperature=3.055 | | Etotal =834.529 grad(E)=0.618 E(BOND)=124.935 E(ANGL)=72.803 | | E(DIHE)=119.812 E(IMPR)=33.645 E(VDW )=187.849 E(ELEC)=543.286 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=10.864 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1006688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4236.132 E(kin)=12554.875 temperature=502.258 | | Etotal =-16791.007 grad(E)=34.292 E(BOND)=3910.464 E(ANGL)=3311.613 | | E(DIHE)=2581.069 E(IMPR)=368.774 E(VDW )=678.646 E(ELEC)=-27755.565 | | E(HARM)=0.000 E(CDIH)=34.239 E(NCS )=0.000 E(NOE )=79.754 | | 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)=-4196.877 E(kin)=12499.117 temperature=500.027 | | Etotal =-16695.993 grad(E)=34.642 E(BOND)=3867.997 E(ANGL)=3388.811 | | E(DIHE)=2569.640 E(IMPR)=380.905 E(VDW )=637.475 E(ELEC)=-27657.093 | | E(HARM)=0.000 E(CDIH)=32.277 E(NCS )=0.000 E(NOE )=83.995 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.809 E(kin)=63.441 temperature=2.538 | | Etotal =66.399 grad(E)=0.248 E(BOND)=45.018 E(ANGL)=54.923 | | E(DIHE)=16.304 E(IMPR)=8.265 E(VDW )=40.605 E(ELEC)=58.458 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=8.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3454.151 E(kin)=12511.207 temperature=500.511 | | Etotal =-15965.358 grad(E)=35.012 E(BOND)=3945.469 E(ANGL)=3416.525 | | E(DIHE)=2617.037 E(IMPR)=360.799 E(VDW )=827.910 E(ELEC)=-27239.528 | | E(HARM)=0.000 E(CDIH)=28.260 E(NCS )=0.000 E(NOE )=78.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=837.674 E(kin)=75.965 temperature=3.039 | | Etotal =831.469 grad(E)=0.613 E(BOND)=123.840 E(ANGL)=72.424 | | E(DIHE)=117.981 E(IMPR)=33.288 E(VDW )=188.245 E(ELEC)=539.500 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=10.849 | | 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 1007213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4113.871 E(kin)=12559.344 temperature=502.437 | | Etotal =-16673.215 grad(E)=34.553 E(BOND)=3895.891 E(ANGL)=3368.339 | | E(DIHE)=2541.952 E(IMPR)=354.594 E(VDW )=656.818 E(ELEC)=-27595.482 | | E(HARM)=0.000 E(CDIH)=24.589 E(NCS )=0.000 E(NOE )=80.084 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4203.099 E(kin)=12484.623 temperature=499.447 | | Etotal =-16687.722 grad(E)=34.603 E(BOND)=3854.327 E(ANGL)=3368.939 | | E(DIHE)=2571.003 E(IMPR)=362.524 E(VDW )=667.629 E(ELEC)=-27623.952 | | E(HARM)=0.000 E(CDIH)=27.514 E(NCS )=0.000 E(NOE )=84.294 | | 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)=58.837 E(kin)=58.400 temperature=2.336 | | Etotal =83.250 grad(E)=0.211 E(BOND)=41.718 E(ANGL)=58.558 | | E(DIHE)=19.437 E(IMPR)=6.613 E(VDW )=24.175 E(ELEC)=57.366 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=5.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3480.899 E(kin)=12510.258 temperature=500.473 | | Etotal =-15991.157 grad(E)=34.997 E(BOND)=3942.214 E(ANGL)=3414.825 | | E(DIHE)=2615.393 E(IMPR)=360.861 E(VDW )=822.186 E(ELEC)=-27253.257 | | E(HARM)=0.000 E(CDIH)=28.233 E(NCS )=0.000 E(NOE )=78.389 | | 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 1400 steps ----------------------- | E(kin)+E(total)=834.313 E(kin)=75.569 temperature=3.023 | | Etotal =827.567 grad(E)=0.608 E(BOND)=123.032 E(ANGL)=72.515 | | E(DIHE)=116.228 E(IMPR)=32.714 E(VDW )=187.287 E(ELEC)=534.670 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=10.765 | | 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 1007490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4126.933 E(kin)=12392.920 temperature=495.779 | | Etotal =-16519.853 grad(E)=35.058 E(BOND)=3996.308 E(ANGL)=3346.642 | | E(DIHE)=2528.076 E(IMPR)=367.886 E(VDW )=498.094 E(ELEC)=-27337.127 | | E(HARM)=0.000 E(CDIH)=23.422 E(NCS )=0.000 E(NOE )=56.846 | | 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)=-4115.641 E(kin)=12497.237 temperature=499.952 | | Etotal =-16612.878 grad(E)=34.686 E(BOND)=3866.152 E(ANGL)=3401.936 | | E(DIHE)=2537.904 E(IMPR)=356.462 E(VDW )=548.718 E(ELEC)=-27420.679 | | E(HARM)=0.000 E(CDIH)=26.400 E(NCS )=0.000 E(NOE )=70.229 | | 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)=12.330 E(kin)=48.528 temperature=1.941 | | Etotal =51.766 grad(E)=0.262 E(BOND)=44.303 E(ANGL)=43.209 | | E(DIHE)=16.193 E(IMPR)=8.404 E(VDW )=75.673 E(ELEC)=97.499 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=6.636 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3502.787 E(kin)=12509.809 temperature=500.455 | | Etotal =-16012.595 grad(E)=34.986 E(BOND)=3939.591 E(ANGL)=3414.381 | | E(DIHE)=2612.721 E(IMPR)=360.709 E(VDW )=812.756 E(ELEC)=-27259.031 | | E(HARM)=0.000 E(CDIH)=28.170 E(NCS )=0.000 E(NOE )=78.107 | | 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 1450 steps ----------------------- | E(kin)+E(total)=827.946 E(kin)=74.837 temperature=2.994 | | Etotal =821.105 grad(E)=0.602 E(BOND)=121.964 E(ANGL)=71.742 | | E(DIHE)=115.118 E(IMPR)=32.193 E(VDW )=191.191 E(ELEC)=526.570 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=10.753 | | 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 1008248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4176.468 E(kin)=12428.022 temperature=497.183 | | Etotal =-16604.491 grad(E)=34.997 E(BOND)=3862.889 E(ANGL)=3365.196 | | E(DIHE)=2533.969 E(IMPR)=359.603 E(VDW )=666.938 E(ELEC)=-27493.533 | | E(HARM)=0.000 E(CDIH)=30.767 E(NCS )=0.000 E(NOE )=69.680 | | 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)=-4110.127 E(kin)=12506.626 temperature=500.328 | | Etotal =-16616.754 grad(E)=34.693 E(BOND)=3875.552 E(ANGL)=3378.867 | | E(DIHE)=2524.613 E(IMPR)=363.351 E(VDW )=608.040 E(ELEC)=-27473.236 | | E(HARM)=0.000 E(CDIH)=29.313 E(NCS )=0.000 E(NOE )=76.746 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.557 E(kin)=57.884 temperature=2.316 | | Etotal =76.275 grad(E)=0.230 E(BOND)=48.640 E(ANGL)=40.287 | | E(DIHE)=14.187 E(IMPR)=4.077 E(VDW )=41.178 E(ELEC)=105.139 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=12.002 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3523.032 E(kin)=12509.703 temperature=500.451 | | Etotal =-16032.734 grad(E)=34.976 E(BOND)=3937.456 E(ANGL)=3413.197 | | E(DIHE)=2609.784 E(IMPR)=360.797 E(VDW )=805.932 E(ELEC)=-27266.171 | | E(HARM)=0.000 E(CDIH)=28.208 E(NCS )=0.000 E(NOE )=78.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=821.344 E(kin)=74.337 temperature=2.974 | | Etotal =814.675 grad(E)=0.596 E(BOND)=120.791 E(ANGL)=71.205 | | E(DIHE)=114.312 E(IMPR)=31.664 E(VDW )=191.683 E(ELEC)=519.500 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=10.800 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1009949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4097.199 E(kin)=12462.982 temperature=498.582 | | Etotal =-16560.181 grad(E)=34.935 E(BOND)=3887.437 E(ANGL)=3387.340 | | E(DIHE)=2554.871 E(IMPR)=339.042 E(VDW )=534.311 E(ELEC)=-27384.109 | | E(HARM)=0.000 E(CDIH)=37.902 E(NCS )=0.000 E(NOE )=83.026 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4159.215 E(kin)=12488.329 temperature=499.596 | | Etotal =-16647.544 grad(E)=34.696 E(BOND)=3872.908 E(ANGL)=3357.512 | | E(DIHE)=2530.878 E(IMPR)=361.462 E(VDW )=629.088 E(ELEC)=-27494.099 | | E(HARM)=0.000 E(CDIH)=27.862 E(NCS )=0.000 E(NOE )=66.846 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.360 E(kin)=56.711 temperature=2.269 | | Etotal =73.395 grad(E)=0.194 E(BOND)=54.989 E(ANGL)=42.179 | | E(DIHE)=13.203 E(IMPR)=8.662 E(VDW )=40.786 E(ELEC)=66.880 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=7.792 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3543.554 E(kin)=12509.013 temperature=500.423 | | Etotal =-16052.567 grad(E)=34.967 E(BOND)=3935.374 E(ANGL)=3411.401 | | E(DIHE)=2607.239 E(IMPR)=360.819 E(VDW )=800.227 E(ELEC)=-27273.523 | | E(HARM)=0.000 E(CDIH)=28.197 E(NCS )=0.000 E(NOE )=77.700 | | 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 1550 steps ----------------------- | E(kin)+E(total)=815.812 E(kin)=73.930 temperature=2.958 | | Etotal =808.863 grad(E)=0.589 E(BOND)=119.781 E(ANGL)=71.139 | | E(DIHE)=113.339 E(IMPR)=31.188 E(VDW )=191.278 E(ELEC)=512.777 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=10.898 | | 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 1009551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4032.054 E(kin)=12512.526 temperature=500.564 | | Etotal =-16544.579 grad(E)=34.755 E(BOND)=3895.533 E(ANGL)=3347.610 | | E(DIHE)=2602.770 E(IMPR)=360.998 E(VDW )=524.717 E(ELEC)=-27378.021 | | E(HARM)=0.000 E(CDIH)=32.744 E(NCS )=0.000 E(NOE )=69.069 | | 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)=-4140.666 E(kin)=12491.513 temperature=499.723 | | Etotal =-16632.179 grad(E)=34.721 E(BOND)=3868.762 E(ANGL)=3380.819 | | E(DIHE)=2572.931 E(IMPR)=351.052 E(VDW )=529.164 E(ELEC)=-27440.705 | | E(HARM)=0.000 E(CDIH)=26.840 E(NCS )=0.000 E(NOE )=78.957 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.015 E(kin)=46.999 temperature=1.880 | | Etotal =68.795 grad(E)=0.132 E(BOND)=48.164 E(ANGL)=30.141 | | E(DIHE)=20.438 E(IMPR)=6.291 E(VDW )=30.929 E(ELEC)=48.348 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=5.072 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3562.213 E(kin)=12508.466 temperature=500.401 | | Etotal =-16070.680 grad(E)=34.960 E(BOND)=3933.292 E(ANGL)=3410.445 | | E(DIHE)=2606.167 E(IMPR)=360.513 E(VDW )=791.757 E(ELEC)=-27278.748 | | E(HARM)=0.000 E(CDIH)=28.154 E(NCS )=0.000 E(NOE )=77.739 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=809.692 E(kin)=73.302 temperature=2.932 | | Etotal =802.578 grad(E)=0.582 E(BOND)=118.768 E(ANGL)=70.422 | | E(DIHE)=111.772 E(IMPR)=30.764 E(VDW )=194.160 E(ELEC)=505.611 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=10.766 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1009757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4063.818 E(kin)=12524.742 temperature=501.052 | | Etotal =-16588.560 grad(E)=34.600 E(BOND)=3894.902 E(ANGL)=3344.351 | | E(DIHE)=2574.113 E(IMPR)=368.797 E(VDW )=530.119 E(ELEC)=-27400.780 | | E(HARM)=0.000 E(CDIH)=28.508 E(NCS )=0.000 E(NOE )=71.429 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4024.120 E(kin)=12501.732 temperature=500.132 | | Etotal =-16525.852 grad(E)=34.779 E(BOND)=3880.164 E(ANGL)=3347.288 | | E(DIHE)=2573.730 E(IMPR)=352.060 E(VDW )=517.316 E(ELEC)=-27302.562 | | E(HARM)=0.000 E(CDIH)=30.176 E(NCS )=0.000 E(NOE )=75.976 | | 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)=20.496 E(kin)=50.701 temperature=2.028 | | Etotal =53.854 grad(E)=0.199 E(BOND)=47.474 E(ANGL)=44.707 | | E(DIHE)=11.209 E(IMPR)=10.415 E(VDW )=32.973 E(ELEC)=53.726 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=11.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3576.211 E(kin)=12508.262 temperature=500.393 | | Etotal =-16084.473 grad(E)=34.954 E(BOND)=3931.683 E(ANGL)=3408.531 | | E(DIHE)=2605.184 E(IMPR)=360.257 E(VDW )=783.440 E(ELEC)=-27279.469 | | E(HARM)=0.000 E(CDIH)=28.216 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 1650 steps ----------------------- | E(kin)+E(total)=801.260 E(kin)=72.730 temperature=2.910 | | Etotal =794.222 grad(E)=0.575 E(BOND)=117.600 E(ANGL)=70.617 | | E(DIHE)=110.223 E(IMPR)=30.383 E(VDW )=196.982 E(ELEC)=497.996 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=10.779 | | 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 1008982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4033.050 E(kin)=12542.693 temperature=501.770 | | Etotal =-16575.743 grad(E)=34.382 E(BOND)=3855.523 E(ANGL)=3313.240 | | E(DIHE)=2595.188 E(IMPR)=341.660 E(VDW )=431.143 E(ELEC)=-27224.004 | | E(HARM)=0.000 E(CDIH)=32.850 E(NCS )=0.000 E(NOE )=78.657 | | 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)=-4012.145 E(kin)=12494.822 temperature=499.855 | | Etotal =-16506.967 grad(E)=34.715 E(BOND)=3871.423 E(ANGL)=3344.161 | | E(DIHE)=2596.814 E(IMPR)=352.507 E(VDW )=449.474 E(ELEC)=-27214.195 | | E(HARM)=0.000 E(CDIH)=24.728 E(NCS )=0.000 E(NOE )=68.123 | | 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)=28.943 E(kin)=54.590 temperature=2.184 | | Etotal =57.051 grad(E)=0.209 E(BOND)=54.868 E(ANGL)=54.055 | | E(DIHE)=8.940 E(IMPR)=14.963 E(VDW )=44.825 E(ELEC)=72.785 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=5.840 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3589.032 E(kin)=12507.867 temperature=500.377 | | Etotal =-16096.899 grad(E)=34.947 E(BOND)=3929.910 E(ANGL)=3406.638 | | E(DIHE)=2604.937 E(IMPR)=360.029 E(VDW )=773.618 E(ELEC)=-27277.549 | | E(HARM)=0.000 E(CDIH)=28.113 E(NCS )=0.000 E(NOE )=77.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=792.833 E(kin)=72.297 temperature=2.892 | | Etotal =785.765 grad(E)=0.569 E(BOND)=116.684 E(ANGL)=71.024 | | E(DIHE)=108.610 E(IMPR)=30.072 E(VDW )=202.247 E(ELEC)=490.900 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=10.788 | | 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 1007384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4106.845 E(kin)=12473.398 temperature=498.998 | | Etotal =-16580.243 grad(E)=34.863 E(BOND)=3903.658 E(ANGL)=3356.991 | | E(DIHE)=2549.059 E(IMPR)=366.021 E(VDW )=537.969 E(ELEC)=-27396.215 | | E(HARM)=0.000 E(CDIH)=26.248 E(NCS )=0.000 E(NOE )=76.027 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4102.904 E(kin)=12508.053 temperature=500.385 | | Etotal =-16610.957 grad(E)=34.705 E(BOND)=3867.149 E(ANGL)=3336.059 | | E(DIHE)=2565.446 E(IMPR)=344.987 E(VDW )=443.940 E(ELEC)=-27262.739 | | E(HARM)=0.000 E(CDIH)=27.367 E(NCS )=0.000 E(NOE )=66.835 | | 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)=62.171 E(kin)=58.650 temperature=2.346 | | Etotal =77.391 grad(E)=0.159 E(BOND)=54.465 E(ANGL)=43.930 | | E(DIHE)=16.174 E(IMPR)=17.460 E(VDW )=48.029 E(ELEC)=96.399 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=7.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3603.714 E(kin)=12507.872 temperature=500.377 | | Etotal =-16111.586 grad(E)=34.940 E(BOND)=3928.117 E(ANGL)=3404.622 | | E(DIHE)=2603.809 E(IMPR)=359.600 E(VDW )=764.198 E(ELEC)=-27277.126 | | E(HARM)=0.000 E(CDIH)=28.092 E(NCS )=0.000 E(NOE )=77.103 | | 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 1750 steps ----------------------- | E(kin)+E(total)=786.171 E(kin)=71.943 temperature=2.878 | | Etotal =779.289 grad(E)=0.563 E(BOND)=115.846 E(ANGL)=71.370 | | E(DIHE)=107.284 E(IMPR)=29.891 E(VDW )=206.924 E(ELEC)=484.117 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=10.849 | | 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 1006580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4264.488 E(kin)=12605.544 temperature=504.285 | | Etotal =-16870.032 grad(E)=34.374 E(BOND)=3794.699 E(ANGL)=3287.639 | | E(DIHE)=2562.392 E(IMPR)=340.604 E(VDW )=521.615 E(ELEC)=-27458.199 | | E(HARM)=0.000 E(CDIH)=25.873 E(NCS )=0.000 E(NOE )=55.344 | | 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)=-4125.346 E(kin)=12520.218 temperature=500.871 | | Etotal =-16645.563 grad(E)=34.750 E(BOND)=3879.045 E(ANGL)=3356.223 | | E(DIHE)=2538.954 E(IMPR)=351.254 E(VDW )=547.546 E(ELEC)=-27418.955 | | E(HARM)=0.000 E(CDIH)=25.172 E(NCS )=0.000 E(NOE )=75.198 | | 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 50 steps ----------------------- | E(kin)+E(total)=70.406 E(kin)=54.592 temperature=2.184 | | Etotal =101.744 grad(E)=0.184 E(BOND)=53.540 E(ANGL)=37.054 | | E(DIHE)=12.477 E(IMPR)=8.339 E(VDW )=58.422 E(ELEC)=55.289 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=8.498 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3618.204 E(kin)=12508.215 temperature=500.391 | | Etotal =-16126.419 grad(E)=34.935 E(BOND)=3926.754 E(ANGL)=3403.277 | | E(DIHE)=2602.008 E(IMPR)=359.368 E(VDW )=758.180 E(ELEC)=-27281.066 | | E(HARM)=0.000 E(CDIH)=28.011 E(NCS )=0.000 E(NOE )=77.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=779.988 E(kin)=71.547 temperature=2.862 | | Etotal =773.570 grad(E)=0.557 E(BOND)=114.857 E(ANGL)=71.088 | | E(DIHE)=106.339 E(IMPR)=29.537 E(VDW )=207.342 E(ELEC)=478.004 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=10.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1006580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4211.700 E(kin)=12515.218 temperature=500.671 | | Etotal =-16726.919 grad(E)=34.508 E(BOND)=3852.793 E(ANGL)=3214.497 | | E(DIHE)=2553.430 E(IMPR)=352.178 E(VDW )=519.583 E(ELEC)=-27329.754 | | E(HARM)=0.000 E(CDIH)=34.755 E(NCS )=0.000 E(NOE )=75.599 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4242.229 E(kin)=12489.618 temperature=499.647 | | Etotal =-16731.847 grad(E)=34.657 E(BOND)=3878.646 E(ANGL)=3308.180 | | E(DIHE)=2545.212 E(IMPR)=341.229 E(VDW )=527.128 E(ELEC)=-27428.386 | | E(HARM)=0.000 E(CDIH)=24.862 E(NCS )=0.000 E(NOE )=71.282 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.515 E(kin)=62.885 temperature=2.516 | | Etotal =70.761 grad(E)=0.229 E(BOND)=43.631 E(ANGL)=55.746 | | E(DIHE)=7.169 E(IMPR)=10.403 E(VDW )=40.578 E(ELEC)=44.325 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=12.846 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-3635.070 E(kin)=12507.712 temperature=500.371 | | Etotal =-16142.782 grad(E)=34.928 E(BOND)=3925.454 E(ANGL)=3400.707 | | E(DIHE)=2600.473 E(IMPR)=358.877 E(VDW )=751.936 E(ELEC)=-27285.048 | | E(HARM)=0.000 E(CDIH)=27.926 E(NCS )=0.000 E(NOE )=76.894 | | 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 1850 steps ----------------------- | E(kin)+E(total)=776.032 E(kin)=71.390 temperature=2.856 | | Etotal =769.423 grad(E)=0.552 E(BOND)=113.789 E(ANGL)=72.379 | | E(DIHE)=105.302 E(IMPR)=29.333 E(VDW )=208.031 E(ELEC)=472.161 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=10.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1006938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4192.326 E(kin)=12437.376 temperature=497.557 | | Etotal =-16629.702 grad(E)=34.788 E(BOND)=3862.923 E(ANGL)=3277.191 | | E(DIHE)=2559.206 E(IMPR)=349.587 E(VDW )=414.378 E(ELEC)=-27202.464 | | E(HARM)=0.000 E(CDIH)=26.595 E(NCS )=0.000 E(NOE )=82.881 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4133.450 E(kin)=12494.660 temperature=499.849 | | Etotal =-16628.110 grad(E)=34.733 E(BOND)=3888.055 E(ANGL)=3323.565 | | E(DIHE)=2545.021 E(IMPR)=353.508 E(VDW )=477.232 E(ELEC)=-27312.167 | | E(HARM)=0.000 E(CDIH)=25.466 E(NCS )=0.000 E(NOE )=71.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.026 E(kin)=62.597 temperature=2.504 | | Etotal =73.956 grad(E)=0.177 E(BOND)=61.873 E(ANGL)=60.598 | | E(DIHE)=10.035 E(IMPR)=15.798 E(VDW )=33.541 E(ELEC)=73.553 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=5.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3648.185 E(kin)=12507.369 temperature=500.357 | | Etotal =-16155.554 grad(E)=34.922 E(BOND)=3924.469 E(ANGL)=3398.677 | | E(DIHE)=2599.013 E(IMPR)=358.736 E(VDW )=744.707 E(ELEC)=-27285.761 | | E(HARM)=0.000 E(CDIH)=27.861 E(NCS )=0.000 E(NOE )=76.744 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=769.944 E(kin)=71.203 temperature=2.848 | | Etotal =763.290 grad(E)=0.547 E(BOND)=112.888 E(ANGL)=73.144 | | E(DIHE)=104.299 E(IMPR)=29.071 E(VDW )=210.003 E(ELEC)=466.080 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=10.827 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1008001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4021.749 E(kin)=12501.795 temperature=500.134 | | Etotal =-16523.544 grad(E)=34.982 E(BOND)=3832.474 E(ANGL)=3406.569 | | E(DIHE)=2537.399 E(IMPR)=330.814 E(VDW )=548.959 E(ELEC)=-27272.712 | | E(HARM)=0.000 E(CDIH)=35.633 E(NCS )=0.000 E(NOE )=57.321 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4091.266 E(kin)=12480.171 temperature=499.269 | | Etotal =-16571.437 grad(E)=34.735 E(BOND)=3892.991 E(ANGL)=3379.505 | | E(DIHE)=2547.994 E(IMPR)=341.328 E(VDW )=474.335 E(ELEC)=-27305.906 | | E(HARM)=0.000 E(CDIH)=29.353 E(NCS )=0.000 E(NOE )=68.964 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.418 E(kin)=46.152 temperature=1.846 | | Etotal =67.407 grad(E)=0.214 E(BOND)=43.949 E(ANGL)=49.503 | | E(DIHE)=11.825 E(IMPR)=5.640 E(VDW )=27.308 E(ELEC)=55.472 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=11.273 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3659.546 E(kin)=12506.672 temperature=500.329 | | Etotal =-16166.217 grad(E)=34.918 E(BOND)=3923.662 E(ANGL)=3398.185 | | E(DIHE)=2597.705 E(IMPR)=358.290 E(VDW )=737.774 E(ELEC)=-27286.278 | | E(HARM)=0.000 E(CDIH)=27.899 E(NCS )=0.000 E(NOE )=76.545 | | 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 1950 steps ----------------------- | E(kin)+E(total)=763.280 E(kin)=70.802 temperature=2.832 | | Etotal =756.380 grad(E)=0.542 E(BOND)=111.764 E(ANGL)=72.697 | | E(DIHE)=103.286 E(IMPR)=28.841 E(VDW )=211.698 E(ELEC)=460.162 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=10.909 | | 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 1008978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4114.480 E(kin)=12574.901 temperature=503.059 | | Etotal =-16689.381 grad(E)=34.727 E(BOND)=3822.997 E(ANGL)=3318.131 | | E(DIHE)=2547.951 E(IMPR)=355.053 E(VDW )=616.940 E(ELEC)=-27458.612 | | E(HARM)=0.000 E(CDIH)=29.313 E(NCS )=0.000 E(NOE )=78.846 | | 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)=-4093.872 E(kin)=12510.770 temperature=500.493 | | Etotal =-16604.642 grad(E)=34.741 E(BOND)=3891.839 E(ANGL)=3351.859 | | E(DIHE)=2534.711 E(IMPR)=340.218 E(VDW )=586.913 E(ELEC)=-27423.634 | | E(HARM)=0.000 E(CDIH)=29.223 E(NCS )=0.000 E(NOE )=84.230 | | 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)=34.700 E(kin)=36.783 temperature=1.471 | | Etotal =44.517 grad(E)=0.137 E(BOND)=54.344 E(ANGL)=42.199 | | E(DIHE)=8.260 E(IMPR)=10.002 E(VDW )=22.558 E(ELEC)=48.891 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=8.271 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3670.404 E(kin)=12506.774 temperature=500.333 | | Etotal =-16177.178 grad(E)=34.913 E(BOND)=3922.867 E(ANGL)=3397.027 | | E(DIHE)=2596.130 E(IMPR)=357.838 E(VDW )=734.002 E(ELEC)=-27289.712 | | E(HARM)=0.000 E(CDIH)=27.932 E(NCS )=0.000 E(NOE )=76.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=756.743 E(kin)=70.156 temperature=2.807 | | Etotal =750.028 grad(E)=0.536 E(BOND)=110.804 E(ANGL)=72.454 | | E(DIHE)=102.468 E(IMPR)=28.662 E(VDW )=210.388 E(ELEC)=454.945 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=10.917 | | E(COUP)=0.000 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] : 8.20965 -4.04824 -12.70902 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: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8386 SELRPN: 0 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.01047 0.02586 0.03471 ang. mom. [amu A/ps] : 230972.12435 334030.74215 432497.80548 kin. ener. [Kcal/mol] : 0.99364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 1010308 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)=-2260.345 E(kin)=12562.566 temperature=502.565 | | Etotal =-14822.910 grad(E)=34.275 E(BOND)=3756.109 E(ANGL)=3410.835 | | E(DIHE)=4246.585 E(IMPR)=497.074 E(VDW )=616.940 E(ELEC)=-27458.612 | | E(HARM)=0.000 E(CDIH)=29.313 E(NCS )=0.000 E(NOE )=78.846 | | 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 1010705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2334.487 E(kin)=12497.031 temperature=499.944 | | Etotal =-14831.518 grad(E)=35.336 E(BOND)=3904.059 E(ANGL)=3483.168 | | E(DIHE)=3984.448 E(IMPR)=425.922 E(VDW )=478.166 E(ELEC)=-27237.246 | | E(HARM)=0.000 E(CDIH)=33.824 E(NCS )=0.000 E(NOE )=96.141 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2198.834 E(kin)=12509.438 temperature=500.440 | | Etotal =-14708.272 grad(E)=35.466 E(BOND)=3918.830 E(ANGL)=3505.710 | | E(DIHE)=4076.741 E(IMPR)=436.021 E(VDW )=525.647 E(ELEC)=-27292.135 | | E(HARM)=0.000 E(CDIH)=26.572 E(NCS )=0.000 E(NOE )=94.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.431 E(kin)=103.344 temperature=4.134 | | Etotal =138.634 grad(E)=0.533 E(BOND)=46.236 E(ANGL)=78.427 | | E(DIHE)=71.579 E(IMPR)=17.349 E(VDW )=64.788 E(ELEC)=87.114 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=5.746 | | 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 1010264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2335.830 E(kin)=12456.633 temperature=498.328 | | Etotal =-14792.463 grad(E)=35.385 E(BOND)=3810.102 E(ANGL)=3577.557 | | E(DIHE)=4022.661 E(IMPR)=442.332 E(VDW )=502.188 E(ELEC)=-27247.216 | | E(HARM)=0.000 E(CDIH)=25.711 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)=-2388.286 E(kin)=12499.287 temperature=500.034 | | Etotal =-14887.573 grad(E)=35.356 E(BOND)=3904.824 E(ANGL)=3479.988 | | E(DIHE)=4011.848 E(IMPR)=439.745 E(VDW )=526.785 E(ELEC)=-27364.556 | | E(HARM)=0.000 E(CDIH)=28.709 E(NCS )=0.000 E(NOE )=85.084 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.893 E(kin)=74.210 temperature=2.969 | | Etotal =86.699 grad(E)=0.387 E(BOND)=56.571 E(ANGL)=79.756 | | E(DIHE)=20.700 E(IMPR)=8.216 E(VDW )=29.238 E(ELEC)=84.401 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=6.466 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2293.560 E(kin)=12504.362 temperature=500.237 | | Etotal =-14797.923 grad(E)=35.411 E(BOND)=3911.827 E(ANGL)=3492.849 | | E(DIHE)=4044.294 E(IMPR)=437.883 E(VDW )=526.216 E(ELEC)=-27328.346 | | E(HARM)=0.000 E(CDIH)=27.640 E(NCS )=0.000 E(NOE )=89.714 | | 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 100 steps ----------------------- | E(kin)+E(total)=114.575 E(kin)=90.107 temperature=3.605 | | Etotal =146.305 grad(E)=0.469 E(BOND)=52.135 E(ANGL)=80.133 | | E(DIHE)=61.877 E(IMPR)=13.701 E(VDW )=50.264 E(ELEC)=93.099 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=7.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1009207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2382.819 E(kin)=12439.596 temperature=497.646 | | Etotal =-14822.415 grad(E)=36.009 E(BOND)=3906.382 E(ANGL)=3460.349 | | E(DIHE)=3991.423 E(IMPR)=401.308 E(VDW )=406.291 E(ELEC)=-27106.028 | | E(HARM)=0.000 E(CDIH)=26.743 E(NCS )=0.000 E(NOE )=91.117 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.776 E(kin)=12507.976 temperature=500.382 | | Etotal =-14857.752 grad(E)=35.402 E(BOND)=3909.543 E(ANGL)=3477.810 | | E(DIHE)=4004.306 E(IMPR)=420.983 E(VDW )=539.454 E(ELEC)=-27307.233 | | E(HARM)=0.000 E(CDIH)=25.657 E(NCS )=0.000 E(NOE )=71.728 | | 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)=36.449 E(kin)=76.870 temperature=3.075 | | Etotal =85.883 grad(E)=0.347 E(BOND)=57.627 E(ANGL)=66.718 | | E(DIHE)=21.457 E(IMPR)=10.680 E(VDW )=52.547 E(ELEC)=84.184 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=8.155 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2312.299 E(kin)=12505.567 temperature=500.285 | | Etotal =-14817.866 grad(E)=35.408 E(BOND)=3911.066 E(ANGL)=3487.836 | | E(DIHE)=4030.965 E(IMPR)=432.250 E(VDW )=530.628 E(ELEC)=-27321.308 | | E(HARM)=0.000 E(CDIH)=26.979 E(NCS )=0.000 E(NOE )=83.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=99.482 E(kin)=85.939 temperature=3.438 | | Etotal =132.379 grad(E)=0.432 E(BOND)=54.038 E(ANGL)=76.255 | | E(DIHE)=55.329 E(IMPR)=15.054 E(VDW )=51.417 E(ELEC)=90.772 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=11.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1008840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2402.288 E(kin)=12505.699 temperature=500.290 | | Etotal =-14907.986 grad(E)=35.405 E(BOND)=3883.972 E(ANGL)=3486.428 | | E(DIHE)=3968.478 E(IMPR)=419.972 E(VDW )=644.581 E(ELEC)=-27416.680 | | E(HARM)=0.000 E(CDIH)=25.985 E(NCS )=0.000 E(NOE )=79.277 | | 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)=-2387.912 E(kin)=12498.458 temperature=500.001 | | Etotal =-14886.370 grad(E)=35.360 E(BOND)=3906.473 E(ANGL)=3518.650 | | E(DIHE)=3972.547 E(IMPR)=419.009 E(VDW )=568.047 E(ELEC)=-27377.950 | | E(HARM)=0.000 E(CDIH)=26.170 E(NCS )=0.000 E(NOE )=80.683 | | 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)=27.586 E(kin)=65.770 temperature=2.631 | | Etotal =69.189 grad(E)=0.256 E(BOND)=65.876 E(ANGL)=49.471 | | E(DIHE)=13.012 E(IMPR)=8.092 E(VDW )=99.075 E(ELEC)=103.210 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=5.864 | | 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)=-2331.202 E(kin)=12503.790 temperature=500.214 | | Etotal =-14834.992 grad(E)=35.396 E(BOND)=3909.917 E(ANGL)=3495.539 | | E(DIHE)=4016.360 E(IMPR)=428.940 E(VDW )=539.983 E(ELEC)=-27335.469 | | E(HARM)=0.000 E(CDIH)=26.777 E(NCS )=0.000 E(NOE )=82.960 | | 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 200 steps ----------------------- | E(kin)+E(total)=93.192 E(kin)=81.425 temperature=3.257 | | Etotal =123.369 grad(E)=0.396 E(BOND)=57.262 E(ANGL)=71.771 | | E(DIHE)=54.573 E(IMPR)=14.806 E(VDW )=68.551 E(ELEC)=97.182 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=10.502 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.02526 -0.02174 -0.02434 ang. mom. [amu A/ps] :-123427.54430 58580.19238-245537.51644 kin. ener. [Kcal/mol] : 0.85321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-2608.459 E(kin)=12106.889 temperature=484.336 | | Etotal =-14715.349 grad(E)=34.946 E(BOND)=3812.541 E(ANGL)=3582.508 | | E(DIHE)=3968.478 E(IMPR)=587.961 E(VDW )=644.581 E(ELEC)=-27416.680 | | E(HARM)=0.000 E(CDIH)=25.985 E(NCS )=0.000 E(NOE )=79.277 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1008097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3542.340 E(kin)=11962.517 temperature=478.560 | | Etotal =-15504.857 grad(E)=34.167 E(BOND)=3722.985 E(ANGL)=3275.606 | | E(DIHE)=3961.153 E(IMPR)=464.365 E(VDW )=530.483 E(ELEC)=-27538.742 | | E(HARM)=0.000 E(CDIH)=14.635 E(NCS )=0.000 E(NOE )=64.658 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3165.502 E(kin)=11985.596 temperature=479.484 | | Etotal =-15151.097 grad(E)=34.739 E(BOND)=3809.513 E(ANGL)=3412.351 | | E(DIHE)=3951.615 E(IMPR)=517.247 E(VDW )=578.076 E(ELEC)=-27524.849 | | E(HARM)=0.000 E(CDIH)=29.164 E(NCS )=0.000 E(NOE )=75.785 | | 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 50 steps ----------------------- | E(kin)+E(total)=270.525 E(kin)=61.177 temperature=2.447 | | Etotal =239.342 grad(E)=0.334 E(BOND)=63.998 E(ANGL)=69.277 | | E(DIHE)=16.769 E(IMPR)=27.624 E(VDW )=55.186 E(ELEC)=75.872 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=7.443 | | 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 1007752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3572.322 E(kin)=11951.805 temperature=478.132 | | Etotal =-15524.127 grad(E)=34.097 E(BOND)=3689.641 E(ANGL)=3328.728 | | E(DIHE)=3978.900 E(IMPR)=480.624 E(VDW )=647.416 E(ELEC)=-27749.592 | | E(HARM)=0.000 E(CDIH)=22.301 E(NCS )=0.000 E(NOE )=77.855 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3463.813 E(kin)=11876.550 temperature=475.121 | | Etotal =-15340.363 grad(E)=34.510 E(BOND)=3764.006 E(ANGL)=3348.269 | | E(DIHE)=3983.394 E(IMPR)=474.566 E(VDW )=548.328 E(ELEC)=-27552.950 | | E(HARM)=0.000 E(CDIH)=27.010 E(NCS )=0.000 E(NOE )=67.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.603 E(kin)=74.603 temperature=2.985 | | Etotal =100.037 grad(E)=0.175 E(BOND)=52.105 E(ANGL)=56.161 | | E(DIHE)=10.772 E(IMPR)=5.296 E(VDW )=56.367 E(ELEC)=121.676 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=13.540 | | 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)=-3314.657 E(kin)=11931.073 temperature=477.303 | | Etotal =-15245.730 grad(E)=34.624 E(BOND)=3786.759 E(ANGL)=3380.310 | | E(DIHE)=3967.505 E(IMPR)=495.906 E(VDW )=563.202 E(ELEC)=-27538.899 | | E(HARM)=0.000 E(CDIH)=28.087 E(NCS )=0.000 E(NOE )=71.399 | | E(COUP)=0.000 E(CARB)=0.000 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)=247.796 E(kin)=87.332 temperature=3.494 | | Etotal =206.401 grad(E)=0.290 E(BOND)=62.635 E(ANGL)=70.734 | | E(DIHE)=21.239 E(IMPR)=29.172 E(VDW )=57.729 E(ELEC)=102.363 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=11.773 | | 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 1008940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3640.081 E(kin)=11863.038 temperature=474.581 | | Etotal =-15503.118 grad(E)=34.096 E(BOND)=3736.931 E(ANGL)=3266.613 | | E(DIHE)=3947.263 E(IMPR)=459.252 E(VDW )=545.878 E(ELEC)=-27557.764 | | E(HARM)=0.000 E(CDIH)=23.120 E(NCS )=0.000 E(NOE )=75.588 | | 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)=-3606.835 E(kin)=11878.420 temperature=475.196 | | Etotal =-15485.255 grad(E)=34.391 E(BOND)=3759.550 E(ANGL)=3333.652 | | E(DIHE)=3956.149 E(IMPR)=475.819 E(VDW )=590.375 E(ELEC)=-27697.699 | | E(HARM)=0.000 E(CDIH)=26.448 E(NCS )=0.000 E(NOE )=70.449 | | 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)=25.972 E(kin)=61.940 temperature=2.478 | | Etotal =64.918 grad(E)=0.261 E(BOND)=68.364 E(ANGL)=42.171 | | E(DIHE)=16.501 E(IMPR)=10.323 E(VDW )=35.430 E(ELEC)=63.345 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=4.750 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3412.050 E(kin)=11913.522 temperature=476.600 | | Etotal =-15325.572 grad(E)=34.547 E(BOND)=3777.690 E(ANGL)=3364.757 | | E(DIHE)=3963.720 E(IMPR)=489.211 E(VDW )=572.260 E(ELEC)=-27591.833 | | E(HARM)=0.000 E(CDIH)=27.541 E(NCS )=0.000 E(NOE )=71.083 | | 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 150 steps ----------------------- | E(kin)+E(total)=245.215 E(kin)=83.543 temperature=3.342 | | Etotal =206.289 grad(E)=0.302 E(BOND)=65.862 E(ANGL)=66.424 | | E(DIHE)=20.498 E(IMPR)=26.316 E(VDW )=52.955 E(ELEC)=118.012 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=10.006 | | 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 1009372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3594.156 E(kin)=12084.261 temperature=483.431 | | Etotal =-15678.416 grad(E)=33.832 E(BOND)=3700.448 E(ANGL)=3220.885 | | E(DIHE)=4001.903 E(IMPR)=454.163 E(VDW )=650.943 E(ELEC)=-27809.258 | | E(HARM)=0.000 E(CDIH)=26.915 E(NCS )=0.000 E(NOE )=75.584 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3583.203 E(kin)=11873.326 temperature=474.992 | | Etotal =-15456.529 grad(E)=34.402 E(BOND)=3757.541 E(ANGL)=3304.948 | | E(DIHE)=3972.922 E(IMPR)=460.160 E(VDW )=496.632 E(ELEC)=-27560.349 | | E(HARM)=0.000 E(CDIH)=25.721 E(NCS )=0.000 E(NOE )=85.896 | | 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)=28.040 E(kin)=75.057 temperature=3.003 | | Etotal =80.736 grad(E)=0.365 E(BOND)=55.371 E(ANGL)=40.754 | | E(DIHE)=22.996 E(IMPR)=8.837 E(VDW )=50.376 E(ELEC)=69.414 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=8.045 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3454.838 E(kin)=11903.473 temperature=476.198 | | Etotal =-15358.311 grad(E)=34.511 E(BOND)=3772.652 E(ANGL)=3349.805 | | E(DIHE)=3966.020 E(IMPR)=481.948 E(VDW )=553.353 E(ELEC)=-27583.962 | | E(HARM)=0.000 E(CDIH)=27.086 E(NCS )=0.000 E(NOE )=74.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.360 E(kin)=83.343 temperature=3.334 | | Etotal =191.733 grad(E)=0.325 E(BOND)=64.000 E(ANGL)=66.295 | | E(DIHE)=21.522 E(IMPR)=26.404 E(VDW )=61.726 E(ELEC)=108.791 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=11.507 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : 0.00506 -0.01228 0.07779 ang. mom. [amu A/ps] : 235391.05521 61751.36373 145965.89608 kin. ener. [Kcal/mol] : 3.12067 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-4286.053 E(kin)=11189.696 temperature=447.644 | | Etotal =-15475.749 grad(E)=33.441 E(BOND)=3633.259 E(ANGL)=3309.076 | | E(DIHE)=4001.903 E(IMPR)=635.829 E(VDW )=650.943 E(ELEC)=-27809.258 | | E(HARM)=0.000 E(CDIH)=26.915 E(NCS )=0.000 E(NOE )=75.584 | | 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 1010550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4846.296 E(kin)=11252.139 temperature=450.142 | | Etotal =-16098.435 grad(E)=33.403 E(BOND)=3627.806 E(ANGL)=3217.012 | | E(DIHE)=3915.901 E(IMPR)=512.696 E(VDW )=530.550 E(ELEC)=-27994.926 | | E(HARM)=0.000 E(CDIH)=27.694 E(NCS )=0.000 E(NOE )=64.832 | | 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)=-4621.003 E(kin)=11319.997 temperature=452.856 | | Etotal =-15941.000 grad(E)=33.496 E(BOND)=3619.777 E(ANGL)=3168.348 | | E(DIHE)=3971.681 E(IMPR)=551.233 E(VDW )=521.645 E(ELEC)=-27876.579 | | E(HARM)=0.000 E(CDIH)=24.332 E(NCS )=0.000 E(NOE )=78.563 | | 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)=211.192 E(kin)=76.907 temperature=3.077 | | Etotal =196.450 grad(E)=0.224 E(BOND)=41.771 E(ANGL)=58.086 | | E(DIHE)=35.105 E(IMPR)=27.811 E(VDW )=48.100 E(ELEC)=68.098 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=8.521 | | 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 1010268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4825.766 E(kin)=11394.303 temperature=455.829 | | Etotal =-16220.069 grad(E)=33.090 E(BOND)=3531.093 E(ANGL)=3109.691 | | E(DIHE)=3961.082 E(IMPR)=532.436 E(VDW )=591.295 E(ELEC)=-28053.990 | | E(HARM)=0.000 E(CDIH)=22.627 E(NCS )=0.000 E(NOE )=85.697 | | 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)=-4860.604 E(kin)=11248.345 temperature=449.990 | | Etotal =-16108.950 grad(E)=33.334 E(BOND)=3596.326 E(ANGL)=3150.000 | | E(DIHE)=3937.470 E(IMPR)=541.340 E(VDW )=598.908 E(ELEC)=-28042.632 | | E(HARM)=0.000 E(CDIH)=25.071 E(NCS )=0.000 E(NOE )=84.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.620 E(kin)=47.085 temperature=1.884 | | Etotal =49.758 grad(E)=0.126 E(BOND)=37.639 E(ANGL)=44.261 | | E(DIHE)=21.240 E(IMPR)=18.250 E(VDW )=31.557 E(ELEC)=38.544 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=8.552 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4740.804 E(kin)=11284.171 temperature=451.423 | | Etotal =-16024.975 grad(E)=33.415 E(BOND)=3608.052 E(ANGL)=3159.174 | | E(DIHE)=3954.576 E(IMPR)=546.287 E(VDW )=560.276 E(ELEC)=-27959.605 | | E(HARM)=0.000 E(CDIH)=24.701 E(NCS )=0.000 E(NOE )=81.565 | | 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 100 steps ----------------------- | E(kin)+E(total)=192.306 E(kin)=73.139 temperature=2.926 | | Etotal =166.090 grad(E)=0.199 E(BOND)=41.452 E(ANGL)=52.447 | | E(DIHE)=33.680 E(IMPR)=24.036 E(VDW )=56.099 E(ELEC)=99.774 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=9.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1011447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4892.667 E(kin)=11288.587 temperature=451.600 | | Etotal =-16181.253 grad(E)=32.862 E(BOND)=3492.237 E(ANGL)=3142.525 | | E(DIHE)=3948.379 E(IMPR)=536.101 E(VDW )=642.535 E(ELEC)=-28020.864 | | E(HARM)=0.000 E(CDIH)=24.205 E(NCS )=0.000 E(NOE )=53.628 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4870.705 E(kin)=11253.629 temperature=450.201 | | Etotal =-16124.334 grad(E)=33.300 E(BOND)=3596.276 E(ANGL)=3156.327 | | E(DIHE)=3941.044 E(IMPR)=536.786 E(VDW )=588.985 E(ELEC)=-28038.712 | | E(HARM)=0.000 E(CDIH)=25.042 E(NCS )=0.000 E(NOE )=69.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.402 E(kin)=60.081 temperature=2.404 | | Etotal =63.292 grad(E)=0.191 E(BOND)=48.764 E(ANGL)=34.600 | | E(DIHE)=15.860 E(IMPR)=13.563 E(VDW )=22.183 E(ELEC)=30.286 | | E(HARM)=0.000 E(CDIH)=3.827 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 150 steps ----------------------------- | E(kin)+E(total)=-4784.104 E(kin)=11273.990 temperature=451.016 | | Etotal =-16058.095 grad(E)=33.377 E(BOND)=3604.126 E(ANGL)=3158.225 | | E(DIHE)=3950.065 E(IMPR)=543.120 E(VDW )=569.846 E(ELEC)=-27985.974 | | E(HARM)=0.000 E(CDIH)=24.815 E(NCS )=0.000 E(NOE )=77.683 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.635 E(kin)=70.546 temperature=2.822 | | Etotal =148.053 grad(E)=0.203 E(BOND)=44.373 E(ANGL)=47.272 | | E(DIHE)=29.678 E(IMPR)=21.599 E(VDW )=49.450 E(ELEC)=91.285 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=10.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1013224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5016.791 E(kin)=11180.077 temperature=447.259 | | Etotal =-16196.869 grad(E)=33.354 E(BOND)=3520.221 E(ANGL)=3177.466 | | E(DIHE)=3951.065 E(IMPR)=517.635 E(VDW )=717.611 E(ELEC)=-28196.530 | | E(HARM)=0.000 E(CDIH)=29.957 E(NCS )=0.000 E(NOE )=85.707 | | 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)=-4989.676 E(kin)=11262.616 temperature=450.561 | | Etotal =-16252.292 grad(E)=33.224 E(BOND)=3588.305 E(ANGL)=3149.978 | | E(DIHE)=3945.977 E(IMPR)=523.409 E(VDW )=627.226 E(ELEC)=-28179.877 | | E(HARM)=0.000 E(CDIH)=23.797 E(NCS )=0.000 E(NOE )=68.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.429 E(kin)=69.008 temperature=2.761 | | Etotal =100.487 grad(E)=0.263 E(BOND)=38.534 E(ANGL)=36.024 | | E(DIHE)=5.125 E(IMPR)=13.984 E(VDW )=46.236 E(ELEC)=78.509 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=10.724 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4835.497 E(kin)=11271.147 temperature=450.902 | | Etotal =-16106.644 grad(E)=33.338 E(BOND)=3600.171 E(ANGL)=3156.163 | | E(DIHE)=3949.043 E(IMPR)=538.192 E(VDW )=584.191 E(ELEC)=-28034.450 | | E(HARM)=0.000 E(CDIH)=24.560 E(NCS )=0.000 E(NOE )=75.485 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.004 E(kin)=70.337 temperature=2.814 | | Etotal =161.355 grad(E)=0.230 E(BOND)=43.530 E(ANGL)=44.868 | | E(DIHE)=25.890 E(IMPR)=21.717 E(VDW )=54.642 E(ELEC)=121.821 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=11.404 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : 0.00296 -0.00142 -0.00313 ang. mom. [amu A/ps] : 92035.55970 290325.08636 350032.62532 kin. ener. [Kcal/mol] : 0.01032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-5286.136 E(kin)=10678.141 temperature=427.179 | | Etotal =-15964.277 grad(E)=33.047 E(BOND)=3455.911 E(ANGL)=3267.313 | | E(DIHE)=3951.065 E(IMPR)=724.689 E(VDW )=717.611 E(ELEC)=-28196.530 | | E(HARM)=0.000 E(CDIH)=29.957 E(NCS )=0.000 E(NOE )=85.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1016538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6061.131 E(kin)=10689.103 temperature=427.618 | | Etotal =-16750.235 grad(E)=32.501 E(BOND)=3439.047 E(ANGL)=2972.431 | | E(DIHE)=3926.337 E(IMPR)=569.621 E(VDW )=666.057 E(ELEC)=-28407.573 | | E(HARM)=0.000 E(CDIH)=23.887 E(NCS )=0.000 E(NOE )=59.959 | | 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)=-5748.484 E(kin)=10720.085 temperature=428.857 | | Etotal =-16468.569 grad(E)=32.598 E(BOND)=3485.558 E(ANGL)=3094.832 | | E(DIHE)=3935.430 E(IMPR)=598.042 E(VDW )=645.078 E(ELEC)=-28325.452 | | E(HARM)=0.000 E(CDIH)=22.220 E(NCS )=0.000 E(NOE )=75.724 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=223.391 E(kin)=63.098 temperature=2.524 | | Etotal =197.869 grad(E)=0.246 E(BOND)=61.527 E(ANGL)=62.409 | | E(DIHE)=9.939 E(IMPR)=45.190 E(VDW )=64.785 E(ELEC)=79.316 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=10.320 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1017603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6242.459 E(kin)=10711.727 temperature=428.523 | | Etotal =-16954.186 grad(E)=32.120 E(BOND)=3328.880 E(ANGL)=2941.760 | | E(DIHE)=3940.388 E(IMPR)=545.181 E(VDW )=738.488 E(ELEC)=-28568.748 | | E(HARM)=0.000 E(CDIH)=23.225 E(NCS )=0.000 E(NOE )=96.642 | | 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)=-6212.145 E(kin)=10644.979 temperature=425.852 | | Etotal =-16857.124 grad(E)=32.314 E(BOND)=3434.342 E(ANGL)=2973.189 | | E(DIHE)=3938.132 E(IMPR)=544.699 E(VDW )=662.945 E(ELEC)=-28512.524 | | E(HARM)=0.000 E(CDIH)=25.152 E(NCS )=0.000 E(NOE )=76.941 | | 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)=42.959 E(kin)=57.650 temperature=2.306 | | Etotal =51.255 grad(E)=0.158 E(BOND)=47.681 E(ANGL)=35.524 | | E(DIHE)=13.732 E(IMPR)=14.680 E(VDW )=32.277 E(ELEC)=47.826 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=9.340 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5980.314 E(kin)=10682.532 temperature=427.355 | | Etotal =-16662.846 grad(E)=32.456 E(BOND)=3459.950 E(ANGL)=3034.011 | | E(DIHE)=3936.781 E(IMPR)=571.370 E(VDW )=654.011 E(ELEC)=-28418.988 | | E(HARM)=0.000 E(CDIH)=23.686 E(NCS )=0.000 E(NOE )=76.332 | | 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 100 steps ----------------------- | E(kin)+E(total)=282.170 E(kin)=71.152 temperature=2.846 | | Etotal =242.143 grad(E)=0.251 E(BOND)=60.706 E(ANGL)=79.231 | | E(DIHE)=12.062 E(IMPR)=42.897 E(VDW )=51.954 E(ELEC)=114.185 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=9.861 | | 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 1018893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6455.731 E(kin)=10645.131 temperature=425.858 | | Etotal =-17100.862 grad(E)=31.891 E(BOND)=3397.708 E(ANGL)=3015.129 | | E(DIHE)=3943.674 E(IMPR)=579.009 E(VDW )=668.791 E(ELEC)=-28795.674 | | E(HARM)=0.000 E(CDIH)=15.163 E(NCS )=0.000 E(NOE )=75.337 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6317.570 E(kin)=10646.975 temperature=425.932 | | Etotal =-16964.545 grad(E)=32.255 E(BOND)=3426.580 E(ANGL)=2986.842 | | E(DIHE)=3938.020 E(IMPR)=556.372 E(VDW )=675.789 E(ELEC)=-28659.708 | | E(HARM)=0.000 E(CDIH)=24.758 E(NCS )=0.000 E(NOE )=86.801 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.177 E(kin)=55.569 temperature=2.223 | | Etotal =115.547 grad(E)=0.176 E(BOND)=43.929 E(ANGL)=52.182 | | E(DIHE)=10.208 E(IMPR)=9.366 E(VDW )=44.564 E(ELEC)=62.797 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=9.877 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6092.733 E(kin)=10670.680 temperature=426.881 | | Etotal =-16763.412 grad(E)=32.389 E(BOND)=3448.827 E(ANGL)=3018.288 | | E(DIHE)=3937.194 E(IMPR)=566.371 E(VDW )=661.270 E(ELEC)=-28499.228 | | E(HARM)=0.000 E(CDIH)=24.043 E(NCS )=0.000 E(NOE )=79.822 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=285.488 E(kin)=68.450 temperature=2.738 | | Etotal =252.520 grad(E)=0.247 E(BOND)=57.858 E(ANGL)=74.747 | | E(DIHE)=11.493 E(IMPR)=36.139 E(VDW )=50.664 E(ELEC)=151.273 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=11.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1021876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6514.852 E(kin)=10660.640 temperature=426.479 | | Etotal =-17175.492 grad(E)=32.209 E(BOND)=3434.495 E(ANGL)=2957.805 | | E(DIHE)=3993.216 E(IMPR)=510.514 E(VDW )=742.526 E(ELEC)=-28920.085 | | E(HARM)=0.000 E(CDIH)=24.597 E(NCS )=0.000 E(NOE )=81.440 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6499.075 E(kin)=10633.278 temperature=425.384 | | Etotal =-17132.352 grad(E)=32.136 E(BOND)=3403.649 E(ANGL)=2947.594 | | E(DIHE)=3959.366 E(IMPR)=554.334 E(VDW )=742.187 E(ELEC)=-28845.097 | | E(HARM)=0.000 E(CDIH)=21.064 E(NCS )=0.000 E(NOE )=84.551 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.681 E(kin)=65.236 temperature=2.610 | | Etotal =67.141 grad(E)=0.353 E(BOND)=52.772 E(ANGL)=51.236 | | E(DIHE)=13.883 E(IMPR)=18.656 E(VDW )=39.036 E(ELEC)=49.600 | | E(HARM)=0.000 E(CDIH)=3.001 E(NCS )=0.000 E(NOE )=6.760 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6194.318 E(kin)=10661.329 temperature=426.506 | | Etotal =-16855.647 grad(E)=32.326 E(BOND)=3437.532 E(ANGL)=3000.614 | | E(DIHE)=3942.737 E(IMPR)=563.362 E(VDW )=681.499 E(ELEC)=-28585.695 | | E(HARM)=0.000 E(CDIH)=23.299 E(NCS )=0.000 E(NOE )=81.004 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.617 E(kin)=69.572 temperature=2.783 | | Etotal =272.898 grad(E)=0.298 E(BOND)=59.913 E(ANGL)=76.051 | | E(DIHE)=15.473 E(IMPR)=33.071 E(VDW )=59.445 E(ELEC)=200.518 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=10.339 | | 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] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.01932 0.02114 0.02149 ang. mom. [amu A/ps] : -15718.74919 12410.85428 355899.57463 kin. ener. [Kcal/mol] : 0.64224 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-6989.865 E(kin)=9961.652 temperature=398.516 | | Etotal =-16951.517 grad(E)=31.953 E(BOND)=3371.087 E(ANGL)=3040.983 | | E(DIHE)=3993.216 E(IMPR)=714.719 E(VDW )=742.526 E(ELEC)=-28920.085 | | E(HARM)=0.000 E(CDIH)=24.597 E(NCS )=0.000 E(NOE )=81.440 | | 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 1025399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7637.122 E(kin)=10081.104 temperature=403.295 | | Etotal =-17718.225 grad(E)=31.171 E(BOND)=3351.249 E(ANGL)=2806.798 | | E(DIHE)=3968.687 E(IMPR)=564.578 E(VDW )=611.007 E(ELEC)=-29101.882 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=68.910 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7286.470 E(kin)=10081.278 temperature=403.302 | | Etotal =-17367.748 grad(E)=31.472 E(BOND)=3324.201 E(ANGL)=2863.231 | | E(DIHE)=3972.571 E(IMPR)=602.605 E(VDW )=703.849 E(ELEC)=-28927.443 | | E(HARM)=0.000 E(CDIH)=21.878 E(NCS )=0.000 E(NOE )=71.359 | | 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 50 steps ----------------------- | E(kin)+E(total)=194.107 E(kin)=39.308 temperature=1.572 | | Etotal =208.709 grad(E)=0.252 E(BOND)=53.421 E(ANGL)=52.900 | | E(DIHE)=9.264 E(IMPR)=36.122 E(VDW )=63.659 E(ELEC)=78.081 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=5.849 | | 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 1027278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7610.666 E(kin)=10082.933 temperature=403.368 | | Etotal =-17693.598 grad(E)=30.963 E(BOND)=3300.668 E(ANGL)=2744.654 | | E(DIHE)=3962.731 E(IMPR)=568.801 E(VDW )=863.890 E(ELEC)=-29240.943 | | E(HARM)=0.000 E(CDIH)=20.867 E(NCS )=0.000 E(NOE )=85.734 | | 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)=-7636.179 E(kin)=9993.875 temperature=399.805 | | Etotal =-17630.054 grad(E)=31.244 E(BOND)=3293.803 E(ANGL)=2813.775 | | E(DIHE)=3964.726 E(IMPR)=559.226 E(VDW )=733.665 E(ELEC)=-29096.952 | | E(HARM)=0.000 E(CDIH)=23.101 E(NCS )=0.000 E(NOE )=78.602 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.081 E(kin)=53.514 temperature=2.141 | | Etotal =64.993 grad(E)=0.270 E(BOND)=53.568 E(ANGL)=49.713 | | E(DIHE)=8.359 E(IMPR)=6.355 E(VDW )=67.407 E(ELEC)=67.913 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=10.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7461.324 E(kin)=10037.576 temperature=401.553 | | Etotal =-17498.901 grad(E)=31.358 E(BOND)=3309.002 E(ANGL)=2838.503 | | E(DIHE)=3968.649 E(IMPR)=580.916 E(VDW )=718.757 E(ELEC)=-29012.197 | | E(HARM)=0.000 E(CDIH)=22.489 E(NCS )=0.000 E(NOE )=74.980 | | 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 100 steps ----------------------- | E(kin)+E(total)=224.090 E(kin)=64.142 temperature=2.566 | | Etotal =202.714 grad(E)=0.285 E(BOND)=55.612 E(ANGL)=56.977 | | E(DIHE)=9.656 E(IMPR)=33.809 E(VDW )=67.234 E(ELEC)=111.972 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=9.208 | | 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 1029766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7813.014 E(kin)=10021.423 temperature=400.907 | | Etotal =-17834.436 grad(E)=30.793 E(BOND)=3291.630 E(ANGL)=2738.065 | | E(DIHE)=3956.211 E(IMPR)=569.006 E(VDW )=745.688 E(ELEC)=-29236.537 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=85.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7710.661 E(kin)=10021.942 temperature=400.928 | | Etotal =-17732.603 grad(E)=31.199 E(BOND)=3304.087 E(ANGL)=2782.954 | | E(DIHE)=3964.833 E(IMPR)=562.529 E(VDW )=793.172 E(ELEC)=-29236.689 | | E(HARM)=0.000 E(CDIH)=21.409 E(NCS )=0.000 E(NOE )=75.103 | | 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)=68.486 E(kin)=52.734 temperature=2.110 | | Etotal =85.837 grad(E)=0.271 E(BOND)=43.641 E(ANGL)=42.576 | | E(DIHE)=8.248 E(IMPR)=17.929 E(VDW )=80.497 E(ELEC)=63.056 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=4.044 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7544.436 E(kin)=10032.365 temperature=401.345 | | Etotal =-17576.802 grad(E)=31.305 E(BOND)=3307.364 E(ANGL)=2819.987 | | E(DIHE)=3967.377 E(IMPR)=574.787 E(VDW )=743.562 E(ELEC)=-29087.028 | | E(HARM)=0.000 E(CDIH)=22.129 E(NCS )=0.000 E(NOE )=75.021 | | 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 150 steps ----------------------- | E(kin)+E(total)=221.034 E(kin)=61.025 temperature=2.441 | | Etotal =204.910 grad(E)=0.290 E(BOND)=51.981 E(ANGL)=58.772 | | E(DIHE)=9.384 E(IMPR)=30.730 E(VDW )=80.025 E(ELEC)=144.510 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=7.873 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1032720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7861.244 E(kin)=10065.832 temperature=402.684 | | Etotal =-17927.076 grad(E)=30.883 E(BOND)=3259.263 E(ANGL)=2702.948 | | E(DIHE)=3964.612 E(IMPR)=558.498 E(VDW )=795.787 E(ELEC)=-29328.292 | | E(HARM)=0.000 E(CDIH)=41.490 E(NCS )=0.000 E(NOE )=78.618 | | 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)=-7797.015 E(kin)=10006.002 temperature=400.290 | | Etotal =-17803.017 grad(E)=31.133 E(BOND)=3290.438 E(ANGL)=2782.781 | | E(DIHE)=3956.553 E(IMPR)=578.209 E(VDW )=772.188 E(ELEC)=-29288.044 | | E(HARM)=0.000 E(CDIH)=24.414 E(NCS )=0.000 E(NOE )=80.445 | | 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)=48.164 E(kin)=62.158 temperature=2.487 | | Etotal =79.145 grad(E)=0.251 E(BOND)=44.347 E(ANGL)=48.204 | | E(DIHE)=10.659 E(IMPR)=18.758 E(VDW )=42.843 E(ELEC)=90.997 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=5.486 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7607.581 E(kin)=10025.774 temperature=401.081 | | Etotal =-17633.355 grad(E)=31.262 E(BOND)=3303.132 E(ANGL)=2810.685 | | E(DIHE)=3964.671 E(IMPR)=575.642 E(VDW )=750.718 E(ELEC)=-29137.282 | | E(HARM)=0.000 E(CDIH)=22.700 E(NCS )=0.000 E(NOE )=76.377 | | 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 200 steps ----------------------- | E(kin)+E(total)=221.774 E(kin)=62.364 temperature=2.495 | | Etotal =206.524 grad(E)=0.291 E(BOND)=50.714 E(ANGL)=58.576 | | E(DIHE)=10.790 E(IMPR)=28.256 E(VDW )=73.591 E(ELEC)=159.087 | | E(HARM)=0.000 E(CDIH)=5.209 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.01405 0.01670 0.02450 ang. mom. [amu A/ps] : 68413.42768 56151.83491 99283.54706 kin. ener. [Kcal/mol] : 0.53934 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-8336.218 E(kin)=9345.133 temperature=373.852 | | Etotal =-17681.351 grad(E)=30.704 E(BOND)=3200.919 E(ANGL)=2783.617 | | E(DIHE)=3964.612 E(IMPR)=781.898 E(VDW )=795.787 E(ELEC)=-29328.292 | | E(HARM)=0.000 E(CDIH)=41.490 E(NCS )=0.000 E(NOE )=78.618 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1035546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9055.836 E(kin)=9430.019 temperature=377.248 | | Etotal =-18485.855 grad(E)=29.910 E(BOND)=3088.009 E(ANGL)=2584.387 | | E(DIHE)=3979.267 E(IMPR)=562.062 E(VDW )=826.712 E(ELEC)=-29623.468 | | E(HARM)=0.000 E(CDIH)=29.019 E(NCS )=0.000 E(NOE )=68.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8728.526 E(kin)=9464.056 temperature=378.610 | | Etotal =-18192.582 grad(E)=30.285 E(BOND)=3161.295 E(ANGL)=2673.585 | | E(DIHE)=3964.954 E(IMPR)=619.785 E(VDW )=737.925 E(ELEC)=-29451.652 | | E(HARM)=0.000 E(CDIH)=24.231 E(NCS )=0.000 E(NOE )=77.294 | | 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)=223.166 E(kin)=48.480 temperature=1.939 | | Etotal =210.464 grad(E)=0.223 E(BOND)=53.480 E(ANGL)=54.280 | | E(DIHE)=9.561 E(IMPR)=58.911 E(VDW )=45.655 E(ELEC)=118.040 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=4.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1037635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9214.438 E(kin)=9327.618 temperature=373.151 | | Etotal =-18542.057 grad(E)=29.903 E(BOND)=3176.744 E(ANGL)=2614.646 | | E(DIHE)=3974.203 E(IMPR)=564.905 E(VDW )=864.766 E(ELEC)=-29834.139 | | E(HARM)=0.000 E(CDIH)=20.380 E(NCS )=0.000 E(NOE )=76.438 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9157.078 E(kin)=9390.073 temperature=375.650 | | Etotal =-18547.151 grad(E)=29.934 E(BOND)=3116.221 E(ANGL)=2605.129 | | E(DIHE)=3975.805 E(IMPR)=556.749 E(VDW )=853.179 E(ELEC)=-29742.709 | | E(HARM)=0.000 E(CDIH)=21.903 E(NCS )=0.000 E(NOE )=66.573 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.485 E(kin)=45.648 temperature=1.826 | | Etotal =54.113 grad(E)=0.181 E(BOND)=40.667 E(ANGL)=33.519 | | E(DIHE)=15.037 E(IMPR)=23.484 E(VDW )=25.546 E(ELEC)=63.675 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=5.383 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8942.802 E(kin)=9427.064 temperature=377.130 | | Etotal =-18369.866 grad(E)=30.109 E(BOND)=3138.758 E(ANGL)=2639.357 | | E(DIHE)=3970.380 E(IMPR)=588.267 E(VDW )=795.552 E(ELEC)=-29597.180 | | E(HARM)=0.000 E(CDIH)=23.067 E(NCS )=0.000 E(NOE )=71.933 | | E(COUP)=0.000 E(CARB)=0.000 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)=267.883 E(kin)=59.878 temperature=2.395 | | Etotal =234.609 grad(E)=0.268 E(BOND)=52.582 E(ANGL)=56.626 | | E(DIHE)=13.718 E(IMPR)=54.812 E(VDW )=68.479 E(ELEC)=173.702 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=7.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1040052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9297.555 E(kin)=9321.723 temperature=372.916 | | Etotal =-18619.278 grad(E)=30.049 E(BOND)=3199.608 E(ANGL)=2679.612 | | E(DIHE)=3970.098 E(IMPR)=561.917 E(VDW )=866.015 E(ELEC)=-29992.203 | | E(HARM)=0.000 E(CDIH)=16.507 E(NCS )=0.000 E(NOE )=79.167 | | 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)=-9251.234 E(kin)=9384.710 temperature=375.435 | | Etotal =-18635.944 grad(E)=29.854 E(BOND)=3107.497 E(ANGL)=2618.213 | | E(DIHE)=3985.022 E(IMPR)=556.686 E(VDW )=875.644 E(ELEC)=-29876.337 | | E(HARM)=0.000 E(CDIH)=21.301 E(NCS )=0.000 E(NOE )=76.029 | | 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)=45.618 E(kin)=45.313 temperature=1.813 | | Etotal =62.078 grad(E)=0.222 E(BOND)=41.593 E(ANGL)=41.874 | | E(DIHE)=13.490 E(IMPR)=11.263 E(VDW )=20.537 E(ELEC)=65.717 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=4.934 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9045.612 E(kin)=9412.946 temperature=376.565 | | Etotal =-18458.559 grad(E)=30.024 E(BOND)=3128.338 E(ANGL)=2632.309 | | E(DIHE)=3975.261 E(IMPR)=577.740 E(VDW )=822.249 E(ELEC)=-29690.232 | | E(HARM)=0.000 E(CDIH)=22.478 E(NCS )=0.000 E(NOE )=73.299 | | 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 150 steps ----------------------- | E(kin)+E(total)=263.959 E(kin)=58.935 temperature=2.358 | | Etotal =231.758 grad(E)=0.281 E(BOND)=51.353 E(ANGL)=53.118 | | E(DIHE)=15.290 E(IMPR)=47.611 E(VDW )=68.500 E(ELEC)=197.160 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=6.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1045345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9492.302 E(kin)=9422.187 temperature=376.935 | | Etotal =-18914.489 grad(E)=29.827 E(BOND)=3135.201 E(ANGL)=2623.189 | | E(DIHE)=3983.922 E(IMPR)=525.546 E(VDW )=942.492 E(ELEC)=-30230.923 | | E(HARM)=0.000 E(CDIH)=27.251 E(NCS )=0.000 E(NOE )=78.833 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9389.712 E(kin)=9401.628 temperature=376.112 | | Etotal =-18791.340 grad(E)=29.716 E(BOND)=3095.217 E(ANGL)=2577.915 | | E(DIHE)=3985.584 E(IMPR)=543.343 E(VDW )=929.645 E(ELEC)=-30018.654 | | E(HARM)=0.000 E(CDIH)=20.518 E(NCS )=0.000 E(NOE )=75.093 | | 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)=70.458 E(kin)=41.869 temperature=1.675 | | Etotal =83.935 grad(E)=0.216 E(BOND)=38.040 E(ANGL)=51.408 | | E(DIHE)=10.065 E(IMPR)=8.117 E(VDW )=25.181 E(ELEC)=81.917 | | E(HARM)=0.000 E(CDIH)=4.780 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9131.637 E(kin)=9410.117 temperature=376.452 | | Etotal =-18541.754 grad(E)=29.947 E(BOND)=3120.058 E(ANGL)=2618.710 | | E(DIHE)=3977.841 E(IMPR)=569.141 E(VDW )=849.098 E(ELEC)=-29772.338 | | E(HARM)=0.000 E(CDIH)=21.988 E(NCS )=0.000 E(NOE )=73.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=275.132 E(kin)=55.383 temperature=2.216 | | Etotal =250.618 grad(E)=0.298 E(BOND)=50.451 E(ANGL)=57.720 | | E(DIHE)=14.854 E(IMPR)=44.028 E(VDW )=76.422 E(ELEC)=225.955 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=6.098 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : 0.01545 -0.01721 -0.00719 ang. mom. [amu A/ps] : -55451.39821-100357.01186 -35800.21270 kin. ener. [Kcal/mol] : 0.29388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-9828.351 E(kin)=8851.126 temperature=354.089 | | Etotal =-18679.476 grad(E)=29.750 E(BOND)=3081.325 E(ANGL)=2701.859 | | E(DIHE)=3983.922 E(IMPR)=735.764 E(VDW )=942.492 E(ELEC)=-30230.923 | | E(HARM)=0.000 E(CDIH)=27.251 E(NCS )=0.000 E(NOE )=78.833 | | 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 1049059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10553.259 E(kin)=8773.757 temperature=350.994 | | Etotal =-19327.015 grad(E)=29.206 E(BOND)=3084.624 E(ANGL)=2526.460 | | E(DIHE)=3995.755 E(IMPR)=565.855 E(VDW )=938.715 E(ELEC)=-30540.043 | | E(HARM)=0.000 E(CDIH)=27.964 E(NCS )=0.000 E(NOE )=73.655 | | 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)=-10255.098 E(kin)=8837.292 temperature=353.536 | | Etotal =-19092.390 grad(E)=29.412 E(BOND)=3056.629 E(ANGL)=2534.674 | | E(DIHE)=3994.309 E(IMPR)=598.836 E(VDW )=976.398 E(ELEC)=-30353.539 | | E(HARM)=0.000 E(CDIH)=24.034 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=223.796 E(kin)=66.018 temperature=2.641 | | Etotal =205.106 grad(E)=0.292 E(BOND)=57.636 E(ANGL)=57.120 | | E(DIHE)=11.141 E(IMPR)=44.096 E(VDW )=18.497 E(ELEC)=101.819 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=4.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1049450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10719.872 E(kin)=8764.431 temperature=350.621 | | Etotal =-19484.303 grad(E)=28.916 E(BOND)=3024.489 E(ANGL)=2515.298 | | E(DIHE)=3971.246 E(IMPR)=530.827 E(VDW )=968.477 E(ELEC)=-30603.516 | | E(HARM)=0.000 E(CDIH)=24.583 E(NCS )=0.000 E(NOE )=84.293 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10671.254 E(kin)=8769.174 temperature=350.811 | | Etotal =-19440.428 grad(E)=29.058 E(BOND)=3024.242 E(ANGL)=2471.558 | | E(DIHE)=3991.176 E(IMPR)=543.818 E(VDW )=989.182 E(ELEC)=-30557.765 | | E(HARM)=0.000 E(CDIH)=21.282 E(NCS )=0.000 E(NOE )=76.079 | | 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)=52.988 E(kin)=41.201 temperature=1.648 | | Etotal =56.784 grad(E)=0.208 E(BOND)=42.563 E(ANGL)=40.060 | | E(DIHE)=9.417 E(IMPR)=14.770 E(VDW )=32.588 E(ELEC)=59.364 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=3.484 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10463.176 E(kin)=8803.233 temperature=352.173 | | Etotal =-19266.409 grad(E)=29.235 E(BOND)=3040.436 E(ANGL)=2503.116 | | E(DIHE)=3992.743 E(IMPR)=571.327 E(VDW )=982.790 E(ELEC)=-30455.652 | | E(HARM)=0.000 E(CDIH)=22.658 E(NCS )=0.000 E(NOE )=76.174 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.088 E(kin)=64.715 temperature=2.589 | | Etotal =230.063 grad(E)=0.309 E(BOND)=53.188 E(ANGL)=58.563 | | E(DIHE)=10.433 E(IMPR)=42.872 E(VDW )=27.257 E(ELEC)=131.805 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=4.113 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1051152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10852.262 E(kin)=8800.071 temperature=352.047 | | Etotal =-19652.333 grad(E)=28.645 E(BOND)=2982.540 E(ANGL)=2424.747 | | E(DIHE)=3978.167 E(IMPR)=519.419 E(VDW )=1104.701 E(ELEC)=-30736.037 | | E(HARM)=0.000 E(CDIH)=16.563 E(NCS )=0.000 E(NOE )=57.568 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10782.486 E(kin)=8765.065 temperature=350.646 | | Etotal =-19547.551 grad(E)=28.939 E(BOND)=3006.981 E(ANGL)=2453.656 | | E(DIHE)=3988.260 E(IMPR)=538.459 E(VDW )=1031.708 E(ELEC)=-30655.360 | | E(HARM)=0.000 E(CDIH)=20.277 E(NCS )=0.000 E(NOE )=68.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.401 E(kin)=49.966 temperature=1.999 | | Etotal =62.223 grad(E)=0.246 E(BOND)=45.409 E(ANGL)=39.188 | | E(DIHE)=12.209 E(IMPR)=17.361 E(VDW )=62.537 E(ELEC)=87.173 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=8.764 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10569.612 E(kin)=8790.510 temperature=351.664 | | Etotal =-19360.123 grad(E)=29.137 E(BOND)=3029.284 E(ANGL)=2486.629 | | E(DIHE)=3991.249 E(IMPR)=560.371 E(VDW )=999.096 E(ELEC)=-30522.221 | | E(HARM)=0.000 E(CDIH)=21.864 E(NCS )=0.000 E(NOE )=73.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=263.807 E(kin)=62.833 temperature=2.514 | | Etotal =232.683 grad(E)=0.322 E(BOND)=53.123 E(ANGL)=57.810 | | E(DIHE)=11.257 E(IMPR)=39.571 E(VDW )=48.277 E(ELEC)=151.584 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=7.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1054199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10966.175 E(kin)=8869.710 temperature=354.833 | | Etotal =-19835.885 grad(E)=28.240 E(BOND)=2951.142 E(ANGL)=2377.282 | | E(DIHE)=3969.070 E(IMPR)=536.975 E(VDW )=1094.230 E(ELEC)=-30850.441 | | E(HARM)=0.000 E(CDIH)=21.816 E(NCS )=0.000 E(NOE )=64.040 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10881.821 E(kin)=8763.762 temperature=350.594 | | Etotal =-19645.582 grad(E)=28.861 E(BOND)=2989.573 E(ANGL)=2451.450 | | E(DIHE)=3991.498 E(IMPR)=541.509 E(VDW )=1056.271 E(ELEC)=-30771.651 | | E(HARM)=0.000 E(CDIH)=21.367 E(NCS )=0.000 E(NOE )=74.401 | | 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)=34.144 E(kin)=48.437 temperature=1.938 | | Etotal =67.760 grad(E)=0.310 E(BOND)=37.036 E(ANGL)=41.762 | | E(DIHE)=12.237 E(IMPR)=18.088 E(VDW )=18.820 E(ELEC)=59.003 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=7.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10647.665 E(kin)=8783.823 temperature=351.397 | | Etotal =-19431.488 grad(E)=29.068 E(BOND)=3019.356 E(ANGL)=2477.834 | | E(DIHE)=3991.311 E(IMPR)=555.655 E(VDW )=1013.390 E(ELEC)=-30584.578 | | E(HARM)=0.000 E(CDIH)=21.740 E(NCS )=0.000 E(NOE )=73.804 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=266.014 E(kin)=60.676 temperature=2.427 | | Etotal =238.815 grad(E)=0.340 E(BOND)=52.489 E(ANGL)=56.343 | | E(DIHE)=11.511 E(IMPR)=36.372 E(VDW )=49.492 E(ELEC)=172.537 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=7.095 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.01155 -0.01444 0.00610 ang. mom. [amu A/ps] : 140737.12552 -51574.57087-254919.26445 kin. ener. [Kcal/mol] : 0.19007 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-11530.398 E(kin)=8065.998 temperature=322.680 | | Etotal =-19596.396 grad(E)=28.284 E(BOND)=2902.497 E(ANGL)=2450.627 | | E(DIHE)=3969.070 E(IMPR)=751.765 E(VDW )=1094.230 E(ELEC)=-30850.441 | | E(HARM)=0.000 E(CDIH)=21.816 E(NCS )=0.000 E(NOE )=64.040 | | 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 1056787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12139.466 E(kin)=8166.284 temperature=326.692 | | Etotal =-20305.751 grad(E)=27.735 E(BOND)=2900.582 E(ANGL)=2282.606 | | E(DIHE)=3965.523 E(IMPR)=528.375 E(VDW )=1035.986 E(ELEC)=-31113.682 | | E(HARM)=0.000 E(CDIH)=22.493 E(NCS )=0.000 E(NOE )=72.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11862.612 E(kin)=8201.159 temperature=328.087 | | Etotal =-20063.771 grad(E)=27.934 E(BOND)=2883.793 E(ANGL)=2345.383 | | E(DIHE)=3984.659 E(IMPR)=567.805 E(VDW )=1042.947 E(ELEC)=-30993.385 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=84.360 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.478 E(kin)=46.996 temperature=1.880 | | Etotal =190.082 grad(E)=0.225 E(BOND)=45.464 E(ANGL)=42.353 | | E(DIHE)=11.325 E(IMPR)=46.101 E(VDW )=28.550 E(ELEC)=90.219 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=7.745 | | 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 1057108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12349.650 E(kin)=8159.943 temperature=326.439 | | Etotal =-20509.593 grad(E)=27.336 E(BOND)=2874.038 E(ANGL)=2236.345 | | E(DIHE)=3995.388 E(IMPR)=538.121 E(VDW )=1121.611 E(ELEC)=-31380.444 | | E(HARM)=0.000 E(CDIH)=16.856 E(NCS )=0.000 E(NOE )=88.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12250.673 E(kin)=8148.766 temperature=325.991 | | Etotal =-20399.439 grad(E)=27.549 E(BOND)=2847.789 E(ANGL)=2277.040 | | E(DIHE)=3979.471 E(IMPR)=543.652 E(VDW )=1123.983 E(ELEC)=-31257.605 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=66.283 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.931 E(kin)=40.117 temperature=1.605 | | Etotal =59.084 grad(E)=0.139 E(BOND)=41.278 E(ANGL)=36.813 | | E(DIHE)=8.523 E(IMPR)=16.246 E(VDW )=50.224 E(ELEC)=88.722 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=9.255 | | 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)=-12056.643 E(kin)=8174.963 temperature=327.039 | | Etotal =-20231.605 grad(E)=27.741 E(BOND)=2865.791 E(ANGL)=2311.211 | | E(DIHE)=3982.065 E(IMPR)=555.729 E(VDW )=1083.465 E(ELEC)=-31125.495 | | E(HARM)=0.000 E(CDIH)=20.308 E(NCS )=0.000 E(NOE )=75.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=242.677 E(kin)=50.944 temperature=2.038 | | Etotal =219.042 grad(E)=0.268 E(BOND)=47.005 E(ANGL)=52.366 | | E(DIHE)=10.353 E(IMPR)=36.612 E(VDW )=57.536 E(ELEC)=159.558 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=12.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1058886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12398.382 E(kin)=8187.213 temperature=327.529 | | Etotal =-20585.595 grad(E)=27.377 E(BOND)=2869.008 E(ANGL)=2306.736 | | E(DIHE)=3946.870 E(IMPR)=513.491 E(VDW )=1212.823 E(ELEC)=-31520.967 | | E(HARM)=0.000 E(CDIH)=23.031 E(NCS )=0.000 E(NOE )=63.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12373.862 E(kin)=8131.251 temperature=325.291 | | Etotal =-20505.113 grad(E)=27.454 E(BOND)=2832.251 E(ANGL)=2258.693 | | E(DIHE)=3978.346 E(IMPR)=511.333 E(VDW )=1137.971 E(ELEC)=-31321.517 | | E(HARM)=0.000 E(CDIH)=22.192 E(NCS )=0.000 E(NOE )=75.619 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.227 E(kin)=38.248 temperature=1.530 | | Etotal =39.293 grad(E)=0.120 E(BOND)=37.370 E(ANGL)=36.170 | | E(DIHE)=12.427 E(IMPR)=22.575 E(VDW )=30.684 E(ELEC)=62.968 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=6.237 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12162.382 E(kin)=8160.392 temperature=326.456 | | Etotal =-20322.774 grad(E)=27.646 E(BOND)=2854.611 E(ANGL)=2293.705 | | E(DIHE)=3980.825 E(IMPR)=540.930 E(VDW )=1101.634 E(ELEC)=-31190.836 | | E(HARM)=0.000 E(CDIH)=20.936 E(NCS )=0.000 E(NOE )=75.421 | | 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 150 steps ----------------------- | E(kin)+E(total)=248.417 E(kin)=51.404 temperature=2.056 | | Etotal =221.641 grad(E)=0.267 E(BOND)=46.781 E(ANGL)=53.639 | | E(DIHE)=11.225 E(IMPR)=38.750 E(VDW )=56.400 E(ELEC)=163.807 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=10.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1061065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12507.423 E(kin)=8079.223 temperature=323.209 | | Etotal =-20586.645 grad(E)=27.423 E(BOND)=2881.168 E(ANGL)=2279.237 | | E(DIHE)=3980.972 E(IMPR)=521.273 E(VDW )=1347.652 E(ELEC)=-31695.100 | | E(HARM)=0.000 E(CDIH)=21.751 E(NCS )=0.000 E(NOE )=76.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12481.327 E(kin)=8134.437 temperature=325.418 | | Etotal =-20615.764 grad(E)=27.373 E(BOND)=2821.112 E(ANGL)=2239.055 | | E(DIHE)=3974.479 E(IMPR)=513.725 E(VDW )=1262.761 E(ELEC)=-31513.225 | | E(HARM)=0.000 E(CDIH)=17.678 E(NCS )=0.000 E(NOE )=68.650 | | 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)=36.744 E(kin)=28.802 temperature=1.152 | | Etotal =37.873 grad(E)=0.096 E(BOND)=38.235 E(ANGL)=34.226 | | E(DIHE)=11.754 E(IMPR)=17.310 E(VDW )=28.861 E(ELEC)=70.220 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=6.740 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12242.118 E(kin)=8153.903 temperature=326.197 | | Etotal =-20396.022 grad(E)=27.578 E(BOND)=2846.236 E(ANGL)=2280.043 | | E(DIHE)=3979.239 E(IMPR)=534.129 E(VDW )=1141.916 E(ELEC)=-31271.433 | | E(HARM)=0.000 E(CDIH)=20.121 E(NCS )=0.000 E(NOE )=73.728 | | 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 200 steps ----------------------- | E(kin)+E(total)=256.309 E(kin)=48.120 temperature=1.925 | | Etotal =230.863 grad(E)=0.264 E(BOND)=47.088 E(ANGL)=54.870 | | E(DIHE)=11.687 E(IMPR)=36.604 E(VDW )=86.382 E(ELEC)=202.102 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=10.341 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.00309 -0.02156 -0.00218 ang. mom. [amu A/ps] : -23890.50181 -85395.26534 4719.49796 kin. ener. [Kcal/mol] : 0.24008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-12763.853 E(kin)=7596.340 temperature=303.892 | | Etotal =-20360.193 grad(E)=27.593 E(BOND)=2834.185 E(ANGL)=2349.573 | | E(DIHE)=3980.972 E(IMPR)=724.373 E(VDW )=1347.652 E(ELEC)=-31695.100 | | E(HARM)=0.000 E(CDIH)=21.751 E(NCS )=0.000 E(NOE )=76.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1063497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13662.569 E(kin)=7509.367 temperature=300.412 | | Etotal =-21171.935 grad(E)=26.559 E(BOND)=2779.760 E(ANGL)=2179.079 | | E(DIHE)=4000.771 E(IMPR)=470.217 E(VDW )=1104.523 E(ELEC)=-31807.831 | | E(HARM)=0.000 E(CDIH)=18.506 E(NCS )=0.000 E(NOE )=83.040 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13332.543 E(kin)=7607.118 temperature=304.323 | | Etotal =-20939.661 grad(E)=26.884 E(BOND)=2748.082 E(ANGL)=2183.032 | | E(DIHE)=4002.647 E(IMPR)=524.687 E(VDW )=1218.943 E(ELEC)=-31712.606 | | E(HARM)=0.000 E(CDIH)=19.978 E(NCS )=0.000 E(NOE )=75.576 | | 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 50 steps ----------------------- | E(kin)+E(total)=265.906 E(kin)=66.101 temperature=2.644 | | Etotal =216.503 grad(E)=0.264 E(BOND)=59.338 E(ANGL)=41.209 | | E(DIHE)=8.753 E(IMPR)=49.000 E(VDW )=79.175 E(ELEC)=53.833 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=6.147 | | 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 1063031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13732.295 E(kin)=7578.541 temperature=303.180 | | Etotal =-21310.836 grad(E)=26.237 E(BOND)=2733.141 E(ANGL)=2090.377 | | E(DIHE)=3985.420 E(IMPR)=493.631 E(VDW )=1252.672 E(ELEC)=-31966.335 | | E(HARM)=0.000 E(CDIH)=21.085 E(NCS )=0.000 E(NOE )=79.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13699.526 E(kin)=7507.858 temperature=300.352 | | Etotal =-21207.384 grad(E)=26.581 E(BOND)=2716.464 E(ANGL)=2135.665 | | E(DIHE)=4001.768 E(IMPR)=491.604 E(VDW )=1159.855 E(ELEC)=-31808.601 | | E(HARM)=0.000 E(CDIH)=18.035 E(NCS )=0.000 E(NOE )=77.826 | | 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)=24.614 E(kin)=33.223 temperature=1.329 | | Etotal =40.919 grad(E)=0.173 E(BOND)=48.695 E(ANGL)=28.246 | | E(DIHE)=6.410 E(IMPR)=12.710 E(VDW )=58.600 E(ELEC)=87.583 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=3.081 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13516.034 E(kin)=7557.488 temperature=302.337 | | Etotal =-21073.522 grad(E)=26.733 E(BOND)=2732.273 E(ANGL)=2159.349 | | E(DIHE)=4002.207 E(IMPR)=508.145 E(VDW )=1189.399 E(ELEC)=-31760.603 | | E(HARM)=0.000 E(CDIH)=19.006 E(NCS )=0.000 E(NOE )=76.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=263.296 E(kin)=72.109 temperature=2.885 | | Etotal =205.409 grad(E)=0.270 E(BOND)=56.534 E(ANGL)=42.532 | | E(DIHE)=7.684 E(IMPR)=39.432 E(VDW )=75.659 E(ELEC)=87.110 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=4.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1063542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13829.634 E(kin)=7522.922 temperature=300.954 | | Etotal =-21352.556 grad(E)=26.470 E(BOND)=2706.473 E(ANGL)=2070.509 | | E(DIHE)=3993.968 E(IMPR)=488.185 E(VDW )=1244.552 E(ELEC)=-31948.020 | | E(HARM)=0.000 E(CDIH)=23.104 E(NCS )=0.000 E(NOE )=68.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13826.647 E(kin)=7510.828 temperature=300.471 | | Etotal =-21337.475 grad(E)=26.484 E(BOND)=2700.846 E(ANGL)=2129.498 | | E(DIHE)=3998.248 E(IMPR)=494.056 E(VDW )=1216.052 E(ELEC)=-31961.292 | | E(HARM)=0.000 E(CDIH)=17.704 E(NCS )=0.000 E(NOE )=67.414 | | 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)=43.544 E(kin)=49.036 temperature=1.962 | | Etotal =52.220 grad(E)=0.118 E(BOND)=43.400 E(ANGL)=31.856 | | E(DIHE)=5.004 E(IMPR)=13.760 E(VDW )=33.290 E(ELEC)=46.817 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=5.684 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13619.572 E(kin)=7541.935 temperature=301.715 | | Etotal =-21161.507 grad(E)=26.650 E(BOND)=2721.797 E(ANGL)=2149.398 | | E(DIHE)=4000.888 E(IMPR)=503.449 E(VDW )=1198.283 E(ELEC)=-31827.500 | | E(HARM)=0.000 E(CDIH)=18.572 E(NCS )=0.000 E(NOE )=73.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=261.321 E(kin)=68.933 temperature=2.758 | | Etotal =210.998 grad(E)=0.259 E(BOND)=54.571 E(ANGL)=41.740 | | E(DIHE)=7.155 E(IMPR)=33.821 E(VDW )=65.905 E(ELEC)=121.407 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=6.822 | | 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 1066081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13964.221 E(kin)=7544.568 temperature=301.820 | | Etotal =-21508.789 grad(E)=26.456 E(BOND)=2738.744 E(ANGL)=2077.066 | | E(DIHE)=3988.182 E(IMPR)=462.975 E(VDW )=1329.716 E(ELEC)=-32194.103 | | E(HARM)=0.000 E(CDIH)=25.092 E(NCS )=0.000 E(NOE )=63.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13890.312 E(kin)=7516.809 temperature=300.710 | | Etotal =-21407.121 grad(E)=26.467 E(BOND)=2699.520 E(ANGL)=2105.293 | | E(DIHE)=3987.212 E(IMPR)=492.705 E(VDW )=1352.842 E(ELEC)=-32133.467 | | E(HARM)=0.000 E(CDIH)=21.291 E(NCS )=0.000 E(NOE )=67.482 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.857 E(kin)=31.077 temperature=1.243 | | Etotal =47.730 grad(E)=0.110 E(BOND)=36.986 E(ANGL)=26.497 | | E(DIHE)=7.285 E(IMPR)=17.338 E(VDW )=45.188 E(ELEC)=84.756 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=3.687 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13687.257 E(kin)=7535.653 temperature=301.464 | | Etotal =-21222.910 grad(E)=26.604 E(BOND)=2716.228 E(ANGL)=2138.372 | | E(DIHE)=3997.469 E(IMPR)=500.763 E(VDW )=1236.923 E(ELEC)=-31903.991 | | E(HARM)=0.000 E(CDIH)=19.252 E(NCS )=0.000 E(NOE )=72.075 | | 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 200 steps ----------------------- | E(kin)+E(total)=255.402 E(kin)=62.639 temperature=2.506 | | Etotal =212.769 grad(E)=0.244 E(BOND)=51.658 E(ANGL)=42.976 | | E(DIHE)=9.313 E(IMPR)=30.898 E(VDW )=90.814 E(ELEC)=174.366 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=6.733 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : 0.00639 -0.02562 0.00957 ang. mom. [amu A/ps] :-192387.13824 374322.10347-258804.63461 kin. ener. [Kcal/mol] : 0.39532 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-14465.399 E(kin)=6871.666 temperature=274.901 | | Etotal =-21337.064 grad(E)=26.672 E(BOND)=2691.533 E(ANGL)=2146.595 | | E(DIHE)=3988.182 E(IMPR)=612.382 E(VDW )=1329.716 E(ELEC)=-32194.103 | | E(HARM)=0.000 E(CDIH)=25.092 E(NCS )=0.000 E(NOE )=63.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1067757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15075.976 E(kin)=6887.390 temperature=275.530 | | Etotal =-21963.366 grad(E)=25.894 E(BOND)=2644.808 E(ANGL)=1891.047 | | E(DIHE)=4001.205 E(IMPR)=500.538 E(VDW )=1305.731 E(ELEC)=-32387.273 | | E(HARM)=0.000 E(CDIH)=17.779 E(NCS )=0.000 E(NOE )=62.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14873.797 E(kin)=6948.555 temperature=277.977 | | Etotal =-21822.353 grad(E)=26.140 E(BOND)=2641.620 E(ANGL)=2004.926 | | E(DIHE)=3998.476 E(IMPR)=481.701 E(VDW )=1276.228 E(ELEC)=-32310.560 | | E(HARM)=0.000 E(CDIH)=18.304 E(NCS )=0.000 E(NOE )=66.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.602 E(kin)=75.475 temperature=3.019 | | Etotal =190.985 grad(E)=0.298 E(BOND)=59.620 E(ANGL)=72.557 | | E(DIHE)=5.210 E(IMPR)=23.837 E(VDW )=26.110 E(ELEC)=83.027 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=3.594 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1067808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15277.083 E(kin)=6890.735 temperature=275.664 | | Etotal =-22167.818 grad(E)=25.539 E(BOND)=2634.301 E(ANGL)=1961.352 | | E(DIHE)=3992.523 E(IMPR)=442.341 E(VDW )=1426.744 E(ELEC)=-32714.872 | | E(HARM)=0.000 E(CDIH)=16.491 E(NCS )=0.000 E(NOE )=73.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15163.262 E(kin)=6899.192 temperature=276.002 | | Etotal =-22062.454 grad(E)=25.882 E(BOND)=2609.683 E(ANGL)=1969.029 | | E(DIHE)=3993.164 E(IMPR)=458.814 E(VDW )=1362.587 E(ELEC)=-32545.093 | | E(HARM)=0.000 E(CDIH)=17.287 E(NCS )=0.000 E(NOE )=72.076 | | 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 50 steps ----------------------- | E(kin)+E(total)=60.373 E(kin)=43.343 temperature=1.734 | | Etotal =75.749 grad(E)=0.203 E(BOND)=55.208 E(ANGL)=25.513 | | E(DIHE)=11.978 E(IMPR)=15.225 E(VDW )=31.027 E(ELEC)=98.130 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=4.731 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15018.530 E(kin)=6923.874 temperature=276.990 | | Etotal =-21942.403 grad(E)=26.011 E(BOND)=2625.651 E(ANGL)=1986.977 | | E(DIHE)=3995.820 E(IMPR)=470.257 E(VDW )=1319.408 E(ELEC)=-32427.826 | | E(HARM)=0.000 E(CDIH)=17.795 E(NCS )=0.000 E(NOE )=69.514 | | 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 100 steps ----------------------- | E(kin)+E(total)=217.540 E(kin)=66.308 temperature=2.653 | | Etotal =188.464 grad(E)=0.286 E(BOND)=59.634 E(ANGL)=57.270 | | E(DIHE)=9.611 E(IMPR)=23.043 E(VDW )=51.833 E(ELEC)=148.367 | | E(HARM)=0.000 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=4.921 | | 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 1069775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15389.988 E(kin)=6905.682 temperature=276.262 | | Etotal =-22295.670 grad(E)=25.295 E(BOND)=2598.687 E(ANGL)=1929.455 | | E(DIHE)=3980.010 E(IMPR)=450.317 E(VDW )=1519.773 E(ELEC)=-32872.742 | | E(HARM)=0.000 E(CDIH)=21.591 E(NCS )=0.000 E(NOE )=77.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15314.100 E(kin)=6887.423 temperature=275.531 | | Etotal =-22201.523 grad(E)=25.759 E(BOND)=2598.465 E(ANGL)=1953.021 | | E(DIHE)=3985.126 E(IMPR)=460.716 E(VDW )=1473.771 E(ELEC)=-32762.245 | | E(HARM)=0.000 E(CDIH)=15.226 E(NCS )=0.000 E(NOE )=74.396 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.224 E(kin)=44.001 temperature=1.760 | | Etotal =63.394 grad(E)=0.270 E(BOND)=51.996 E(ANGL)=29.073 | | E(DIHE)=10.817 E(IMPR)=14.743 E(VDW )=26.415 E(ELEC)=74.927 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=5.453 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15117.053 E(kin)=6911.723 temperature=276.503 | | Etotal =-22028.776 grad(E)=25.927 E(BOND)=2616.589 E(ANGL)=1975.659 | | E(DIHE)=3992.255 E(IMPR)=467.077 E(VDW )=1370.862 E(ELEC)=-32539.299 | | E(HARM)=0.000 E(CDIH)=16.939 E(NCS )=0.000 E(NOE )=71.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.000 E(kin)=62.223 temperature=2.489 | | Etotal =199.848 grad(E)=0.305 E(BOND)=58.619 E(ANGL)=52.197 | | E(DIHE)=11.225 E(IMPR)=21.134 E(VDW )=85.550 E(ELEC)=203.468 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=5.599 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1072423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15522.008 E(kin)=6874.230 temperature=275.004 | | Etotal =-22396.238 grad(E)=25.454 E(BOND)=2604.602 E(ANGL)=1938.970 | | E(DIHE)=3969.909 E(IMPR)=457.026 E(VDW )=1520.685 E(ELEC)=-32972.300 | | E(HARM)=0.000 E(CDIH)=23.485 E(NCS )=0.000 E(NOE )=61.387 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15483.028 E(kin)=6890.448 temperature=275.652 | | Etotal =-22373.476 grad(E)=25.605 E(BOND)=2583.786 E(ANGL)=1928.576 | | E(DIHE)=3986.974 E(IMPR)=451.871 E(VDW )=1455.946 E(ELEC)=-32872.737 | | E(HARM)=0.000 E(CDIH)=19.696 E(NCS )=0.000 E(NOE )=72.412 | | 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)=60.546 E(kin)=40.828 temperature=1.633 | | Etotal =64.264 grad(E)=0.259 E(BOND)=45.248 E(ANGL)=33.705 | | E(DIHE)=10.892 E(IMPR)=14.124 E(VDW )=46.539 E(ELEC)=68.057 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=9.715 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15208.547 E(kin)=6906.405 temperature=276.291 | | Etotal =-22114.951 grad(E)=25.847 E(BOND)=2608.389 E(ANGL)=1963.888 | | E(DIHE)=3990.935 E(IMPR)=463.276 E(VDW )=1392.133 E(ELEC)=-32622.659 | | E(HARM)=0.000 E(CDIH)=17.628 E(NCS )=0.000 E(NOE )=71.459 | | 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 200 steps ----------------------- | E(kin)+E(total)=254.316 E(kin)=58.356 temperature=2.335 | | Etotal =230.793 grad(E)=0.325 E(BOND)=57.365 E(ANGL)=52.374 | | E(DIHE)=11.375 E(IMPR)=20.693 E(VDW )=85.953 E(ELEC)=230.334 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=6.885 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.00078 -0.01212 0.02513 ang. mom. [amu A/ps] : 102630.50740 187131.86272 -11361.38375 kin. ener. [Kcal/mol] : 0.39023 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-15911.810 E(kin)=6314.346 temperature=252.605 | | Etotal =-22226.156 grad(E)=25.889 E(BOND)=2567.553 E(ANGL)=2002.215 | | E(DIHE)=3969.909 E(IMPR)=600.912 E(VDW )=1520.685 E(ELEC)=-32972.300 | | E(HARM)=0.000 E(CDIH)=23.485 E(NCS )=0.000 E(NOE )=61.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1074866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16662.861 E(kin)=6238.111 temperature=249.556 | | Etotal =-22900.972 grad(E)=25.100 E(BOND)=2475.929 E(ANGL)=1835.099 | | E(DIHE)=4000.100 E(IMPR)=429.020 E(VDW )=1455.296 E(ELEC)=-33193.202 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=81.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16382.737 E(kin)=6339.519 temperature=253.612 | | Etotal =-22722.255 grad(E)=25.210 E(BOND)=2507.443 E(ANGL)=1828.404 | | E(DIHE)=4003.490 E(IMPR)=454.733 E(VDW )=1442.502 E(ELEC)=-33049.434 | | E(HARM)=0.000 E(CDIH)=19.672 E(NCS )=0.000 E(NOE )=70.935 | | 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 50 steps ----------------------- | E(kin)+E(total)=230.268 E(kin)=51.798 temperature=2.072 | | Etotal =191.262 grad(E)=0.281 E(BOND)=41.047 E(ANGL)=54.696 | | E(DIHE)=13.396 E(IMPR)=33.810 E(VDW )=22.406 E(ELEC)=97.375 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=7.244 | | 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 1074948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16879.227 E(kin)=6276.019 temperature=251.072 | | Etotal =-23155.245 grad(E)=24.874 E(BOND)=2504.377 E(ANGL)=1776.576 | | E(DIHE)=3990.059 E(IMPR)=440.101 E(VDW )=1657.284 E(ELEC)=-33611.238 | | E(HARM)=0.000 E(CDIH)=17.915 E(NCS )=0.000 E(NOE )=69.680 | | 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)=-16775.605 E(kin)=6277.796 temperature=251.143 | | Etotal =-23053.401 grad(E)=24.823 E(BOND)=2471.143 E(ANGL)=1780.676 | | E(DIHE)=4005.264 E(IMPR)=424.272 E(VDW )=1555.228 E(ELEC)=-33376.265 | | E(HARM)=0.000 E(CDIH)=16.316 E(NCS )=0.000 E(NOE )=69.964 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.096 E(kin)=36.975 temperature=1.479 | | Etotal =67.524 grad(E)=0.275 E(BOND)=29.459 E(ANGL)=33.261 | | E(DIHE)=9.668 E(IMPR)=14.399 E(VDW )=73.493 E(ELEC)=124.616 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=6.841 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16579.171 E(kin)=6308.657 temperature=252.378 | | Etotal =-22887.828 grad(E)=25.016 E(BOND)=2489.293 E(ANGL)=1804.540 | | E(DIHE)=4004.377 E(IMPR)=439.503 E(VDW )=1498.865 E(ELEC)=-33212.849 | | E(HARM)=0.000 E(CDIH)=17.994 E(NCS )=0.000 E(NOE )=70.449 | | 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 100 steps ----------------------- | E(kin)+E(total)=258.208 E(kin)=54.566 temperature=2.183 | | Etotal =219.054 grad(E)=0.339 E(BOND)=40.072 E(ANGL)=51.171 | | E(DIHE)=11.715 E(IMPR)=30.120 E(VDW )=78.284 E(ELEC)=198.016 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=7.062 | | 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 1076737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17101.241 E(kin)=6246.147 temperature=249.877 | | Etotal =-23347.388 grad(E)=24.443 E(BOND)=2456.157 E(ANGL)=1700.999 | | E(DIHE)=3998.553 E(IMPR)=426.763 E(VDW )=1661.912 E(ELEC)=-33672.666 | | E(HARM)=0.000 E(CDIH)=13.086 E(NCS )=0.000 E(NOE )=67.808 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16971.287 E(kin)=6274.934 temperature=251.029 | | Etotal =-23246.221 grad(E)=24.632 E(BOND)=2460.729 E(ANGL)=1752.908 | | E(DIHE)=3995.568 E(IMPR)=420.002 E(VDW )=1675.369 E(ELEC)=-33634.533 | | E(HARM)=0.000 E(CDIH)=16.711 E(NCS )=0.000 E(NOE )=67.025 | | 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 50 steps ----------------------- | E(kin)+E(total)=82.062 E(kin)=42.173 temperature=1.687 | | Etotal =98.354 grad(E)=0.284 E(BOND)=40.432 E(ANGL)=34.771 | | E(DIHE)=8.938 E(IMPR)=13.683 E(VDW )=24.776 E(ELEC)=45.970 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=3.885 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16709.876 E(kin)=6297.416 temperature=251.928 | | Etotal =-23007.293 grad(E)=24.888 E(BOND)=2479.772 E(ANGL)=1787.329 | | E(DIHE)=4001.441 E(IMPR)=433.002 E(VDW )=1557.700 E(ELEC)=-33353.410 | | E(HARM)=0.000 E(CDIH)=17.566 E(NCS )=0.000 E(NOE )=69.308 | | 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 150 steps ----------------------- | E(kin)+E(total)=284.359 E(kin)=53.203 temperature=2.128 | | Etotal =252.503 grad(E)=0.369 E(BOND)=42.388 E(ANGL)=52.355 | | E(DIHE)=11.635 E(IMPR)=27.418 E(VDW )=105.893 E(ELEC)=257.603 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=6.394 | | 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 1078893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17019.892 E(kin)=6289.523 temperature=251.612 | | Etotal =-23309.415 grad(E)=24.395 E(BOND)=2431.695 E(ANGL)=1758.349 | | E(DIHE)=3989.627 E(IMPR)=435.282 E(VDW )=1593.471 E(ELEC)=-33594.499 | | E(HARM)=0.000 E(CDIH)=14.386 E(NCS )=0.000 E(NOE )=62.275 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17059.744 E(kin)=6239.497 temperature=249.611 | | Etotal =-23299.241 grad(E)=24.559 E(BOND)=2445.311 E(ANGL)=1750.533 | | E(DIHE)=3998.999 E(IMPR)=418.309 E(VDW )=1680.207 E(ELEC)=-33679.331 | | E(HARM)=0.000 E(CDIH)=17.185 E(NCS )=0.000 E(NOE )=69.546 | | 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)=29.441 E(kin)=29.957 temperature=1.198 | | Etotal =41.004 grad(E)=0.208 E(BOND)=30.464 E(ANGL)=33.763 | | E(DIHE)=5.648 E(IMPR)=12.479 E(VDW )=50.604 E(ELEC)=61.137 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=3.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16797.343 E(kin)=6282.936 temperature=251.349 | | Etotal =-23080.280 grad(E)=24.806 E(BOND)=2471.156 E(ANGL)=1778.130 | | E(DIHE)=4000.830 E(IMPR)=429.329 E(VDW )=1588.327 E(ELEC)=-33434.891 | | E(HARM)=0.000 E(CDIH)=17.471 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 200 steps ----------------------- | E(kin)+E(total)=289.505 E(kin)=54.555 temperature=2.182 | | Etotal =253.416 grad(E)=0.365 E(BOND)=42.453 E(ANGL)=50.937 | | E(DIHE)=10.518 E(IMPR)=25.361 E(VDW )=108.923 E(ELEC)=265.746 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=5.760 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.01290 -0.03639 0.03417 ang. mom. [amu A/ps] :-220689.40862-152704.85143 338209.28278 kin. ener. [Kcal/mol] : 1.33213 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-17552.650 E(kin)=5603.041 temperature=224.150 | | Etotal =-23155.691 grad(E)=25.089 E(BOND)=2394.121 E(ANGL)=1820.474 | | E(DIHE)=3989.627 E(IMPR)=564.454 E(VDW )=1593.471 E(ELEC)=-33594.499 | | E(HARM)=0.000 E(CDIH)=14.386 E(NCS )=0.000 E(NOE )=62.275 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1081491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18241.096 E(kin)=5650.832 temperature=226.062 | | Etotal =-23891.928 grad(E)=24.102 E(BOND)=2329.856 E(ANGL)=1606.937 | | E(DIHE)=3986.387 E(IMPR)=412.617 E(VDW )=1687.199 E(ELEC)=-33995.907 | | E(HARM)=0.000 E(CDIH)=18.824 E(NCS )=0.000 E(NOE )=62.159 | | 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)=-17982.544 E(kin)=5709.649 temperature=228.415 | | Etotal =-23692.193 grad(E)=24.299 E(BOND)=2353.812 E(ANGL)=1648.959 | | E(DIHE)=3991.947 E(IMPR)=427.378 E(VDW )=1625.182 E(ELEC)=-33827.348 | | E(HARM)=0.000 E(CDIH)=17.075 E(NCS )=0.000 E(NOE )=70.802 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=211.046 E(kin)=57.605 temperature=2.304 | | Etotal =177.411 grad(E)=0.298 E(BOND)=44.882 E(ANGL)=53.311 | | E(DIHE)=5.479 E(IMPR)=25.662 E(VDW )=53.509 E(ELEC)=153.133 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=7.394 | | 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 1081494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18378.793 E(kin)=5635.563 temperature=225.451 | | Etotal =-24014.357 grad(E)=24.070 E(BOND)=2342.717 E(ANGL)=1617.099 | | E(DIHE)=3997.177 E(IMPR)=395.283 E(VDW )=1675.893 E(ELEC)=-34124.428 | | E(HARM)=0.000 E(CDIH)=15.851 E(NCS )=0.000 E(NOE )=66.051 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18306.006 E(kin)=5640.875 temperature=225.663 | | Etotal =-23946.881 grad(E)=23.985 E(BOND)=2330.913 E(ANGL)=1621.846 | | E(DIHE)=3991.195 E(IMPR)=403.849 E(VDW )=1703.599 E(ELEC)=-34078.858 | | E(HARM)=0.000 E(CDIH)=16.366 E(NCS )=0.000 E(NOE )=64.209 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.189 E(kin)=37.084 temperature=1.484 | | Etotal =58.499 grad(E)=0.210 E(BOND)=34.232 E(ANGL)=23.961 | | E(DIHE)=6.466 E(IMPR)=12.755 E(VDW )=19.849 E(ELEC)=38.615 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=4.713 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18144.275 E(kin)=5675.262 temperature=227.039 | | Etotal =-23819.537 grad(E)=24.142 E(BOND)=2342.363 E(ANGL)=1635.403 | | E(DIHE)=3991.571 E(IMPR)=415.613 E(VDW )=1664.390 E(ELEC)=-33953.103 | | E(HARM)=0.000 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=67.505 | | 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 100 steps ----------------------- | E(kin)+E(total)=222.074 E(kin)=59.408 temperature=2.377 | | Etotal =183.480 grad(E)=0.302 E(BOND)=41.523 E(ANGL)=43.495 | | E(DIHE)=6.005 E(IMPR)=23.431 E(VDW )=56.266 E(ELEC)=168.180 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=7.022 | | 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 1083184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18470.520 E(kin)=5632.136 temperature=225.314 | | Etotal =-24102.656 grad(E)=23.736 E(BOND)=2267.729 E(ANGL)=1608.492 | | E(DIHE)=3994.223 E(IMPR)=407.431 E(VDW )=1688.196 E(ELEC)=-34152.526 | | E(HARM)=0.000 E(CDIH)=23.405 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18457.657 E(kin)=5635.306 temperature=225.440 | | Etotal =-24092.963 grad(E)=23.792 E(BOND)=2305.408 E(ANGL)=1598.292 | | E(DIHE)=4002.569 E(IMPR)=398.012 E(VDW )=1696.429 E(ELEC)=-34176.731 | | E(HARM)=0.000 E(CDIH)=15.846 E(NCS )=0.000 E(NOE )=67.212 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.996 E(kin)=29.950 temperature=1.198 | | Etotal =36.318 grad(E)=0.153 E(BOND)=39.414 E(ANGL)=28.009 | | E(DIHE)=6.399 E(IMPR)=12.452 E(VDW )=18.537 E(ELEC)=43.296 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=5.159 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18248.736 E(kin)=5661.943 temperature=226.506 | | Etotal =-23910.679 grad(E)=24.025 E(BOND)=2330.045 E(ANGL)=1623.032 | | E(DIHE)=3995.237 E(IMPR)=409.746 E(VDW )=1675.070 E(ELEC)=-34027.646 | | E(HARM)=0.000 E(CDIH)=16.429 E(NCS )=0.000 E(NOE )=67.407 | | 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 150 steps ----------------------- | E(kin)+E(total)=234.707 E(kin)=54.833 temperature=2.194 | | Etotal =198.738 grad(E)=0.309 E(BOND)=44.393 E(ANGL)=42.764 | | E(DIHE)=8.035 E(IMPR)=22.058 E(VDW )=49.530 E(ELEC)=174.913 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=6.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18506.055 E(kin)=5605.013 temperature=224.229 | | Etotal =-24111.067 grad(E)=23.670 E(BOND)=2305.695 E(ANGL)=1586.754 | | E(DIHE)=3992.548 E(IMPR)=419.085 E(VDW )=1757.049 E(ELEC)=-34251.003 | | E(HARM)=0.000 E(CDIH)=14.541 E(NCS )=0.000 E(NOE )=64.263 | | 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)=-18501.757 E(kin)=5627.453 temperature=225.126 | | Etotal =-24129.210 grad(E)=23.707 E(BOND)=2311.726 E(ANGL)=1610.479 | | E(DIHE)=3989.269 E(IMPR)=399.707 E(VDW )=1754.958 E(ELEC)=-34277.884 | | E(HARM)=0.000 E(CDIH)=17.955 E(NCS )=0.000 E(NOE )=64.579 | | 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)=33.893 E(kin)=33.648 temperature=1.346 | | Etotal =44.936 grad(E)=0.172 E(BOND)=31.312 E(ANGL)=17.317 | | E(DIHE)=8.788 E(IMPR)=9.975 E(VDW )=24.137 E(ELEC)=55.788 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=3.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18311.991 E(kin)=5653.321 temperature=226.161 | | Etotal =-23965.312 grad(E)=23.946 E(BOND)=2325.465 E(ANGL)=1619.894 | | E(DIHE)=3993.745 E(IMPR)=407.237 E(VDW )=1695.042 E(ELEC)=-34090.205 | | E(HARM)=0.000 E(CDIH)=16.811 E(NCS )=0.000 E(NOE )=66.700 | | 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 200 steps ----------------------- | E(kin)+E(total)=231.531 E(kin)=52.546 temperature=2.102 | | Etotal =197.690 grad(E)=0.313 E(BOND)=42.262 E(ANGL)=38.420 | | E(DIHE)=8.626 E(IMPR)=20.216 E(VDW )=56.411 E(ELEC)=188.322 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=6.031 | | E(COUP)=0.000 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] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.01094 -0.02831 -0.02900 ang. mom. [amu A/ps] : -11625.91672 220453.62544-312626.37463 kin. ener. [Kcal/mol] : 0.88291 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-19029.626 E(kin)=5032.292 temperature=201.317 | | Etotal =-24061.919 grad(E)=23.821 E(BOND)=2268.855 E(ANGL)=1642.348 | | E(DIHE)=3992.548 E(IMPR)=449.480 E(VDW )=1757.049 E(ELEC)=-34251.003 | | E(HARM)=0.000 E(CDIH)=14.541 E(NCS )=0.000 E(NOE )=64.263 | | 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 1087926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19713.358 E(kin)=5039.344 temperature=201.599 | | Etotal =-24752.703 grad(E)=22.529 E(BOND)=2142.126 E(ANGL)=1490.415 | | E(DIHE)=3984.321 E(IMPR)=364.819 E(VDW )=1742.195 E(ELEC)=-34557.204 | | E(HARM)=0.000 E(CDIH)=23.144 E(NCS )=0.000 E(NOE )=57.480 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19454.146 E(kin)=5082.145 temperature=203.311 | | Etotal =-24536.290 grad(E)=22.867 E(BOND)=2188.590 E(ANGL)=1531.098 | | E(DIHE)=3983.145 E(IMPR)=379.587 E(VDW )=1697.865 E(ELEC)=-34397.703 | | E(HARM)=0.000 E(CDIH)=17.025 E(NCS )=0.000 E(NOE )=64.101 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=211.256 E(kin)=40.926 temperature=1.637 | | Etotal =178.291 grad(E)=0.235 E(BOND)=50.746 E(ANGL)=41.541 | | E(DIHE)=8.514 E(IMPR)=13.862 E(VDW )=34.514 E(ELEC)=95.779 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=4.996 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1089059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19894.626 E(kin)=5051.529 temperature=202.086 | | Etotal =-24946.155 grad(E)=22.410 E(BOND)=2157.690 E(ANGL)=1439.461 | | E(DIHE)=3983.971 E(IMPR)=362.966 E(VDW )=1823.591 E(ELEC)=-34793.245 | | E(HARM)=0.000 E(CDIH)=17.850 E(NCS )=0.000 E(NOE )=61.560 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19840.395 E(kin)=5022.050 temperature=200.907 | | Etotal =-24862.445 grad(E)=22.447 E(BOND)=2161.120 E(ANGL)=1469.506 | | E(DIHE)=3983.306 E(IMPR)=369.706 E(VDW )=1835.385 E(ELEC)=-34761.732 | | E(HARM)=0.000 E(CDIH)=15.849 E(NCS )=0.000 E(NOE )=64.414 | | 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)=51.913 E(kin)=26.663 temperature=1.067 | | Etotal =42.947 grad(E)=0.118 E(BOND)=40.367 E(ANGL)=23.777 | | E(DIHE)=5.552 E(IMPR)=9.946 E(VDW )=44.905 E(ELEC)=72.930 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=4.183 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19647.270 E(kin)=5052.097 temperature=202.109 | | Etotal =-24699.368 grad(E)=22.657 E(BOND)=2174.855 E(ANGL)=1500.302 | | E(DIHE)=3983.226 E(IMPR)=374.647 E(VDW )=1766.625 E(ELEC)=-34579.717 | | E(HARM)=0.000 E(CDIH)=16.437 E(NCS )=0.000 E(NOE )=64.257 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=246.899 E(kin)=45.780 temperature=1.831 | | Etotal =208.352 grad(E)=0.281 E(BOND)=47.864 E(ANGL)=45.759 | | E(DIHE)=7.187 E(IMPR)=13.037 E(VDW )=79.573 E(ELEC)=200.937 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=4.610 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1091772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19983.537 E(kin)=5001.620 temperature=200.090 | | Etotal =-24985.157 grad(E)=22.180 E(BOND)=2199.620 E(ANGL)=1425.143 | | E(DIHE)=3979.433 E(IMPR)=355.509 E(VDW )=1844.973 E(ELEC)=-34873.096 | | E(HARM)=0.000 E(CDIH)=22.439 E(NCS )=0.000 E(NOE )=60.822 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19955.452 E(kin)=5008.688 temperature=200.373 | | Etotal =-24964.140 grad(E)=22.310 E(BOND)=2148.014 E(ANGL)=1451.380 | | E(DIHE)=3973.440 E(IMPR)=361.173 E(VDW )=1851.268 E(ELEC)=-34829.511 | | E(HARM)=0.000 E(CDIH)=17.332 E(NCS )=0.000 E(NOE )=62.765 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.907 E(kin)=21.612 temperature=0.865 | | Etotal =26.190 grad(E)=0.109 E(BOND)=40.262 E(ANGL)=22.821 | | E(DIHE)=5.863 E(IMPR)=8.693 E(VDW )=30.906 E(ELEC)=45.819 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=1.899 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19749.998 E(kin)=5037.628 temperature=201.530 | | Etotal =-24787.625 grad(E)=22.542 E(BOND)=2165.908 E(ANGL)=1483.995 | | E(DIHE)=3979.964 E(IMPR)=370.155 E(VDW )=1794.840 E(ELEC)=-34662.982 | | E(HARM)=0.000 E(CDIH)=16.735 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)=248.869 E(kin)=44.403 temperature=1.776 | | Etotal =211.536 grad(E)=0.288 E(BOND)=47.199 E(ANGL)=45.841 | | E(DIHE)=8.196 E(IMPR)=13.373 E(VDW )=78.305 E(ELEC)=203.673 | | E(HARM)=0.000 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=3.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1095814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20002.684 E(kin)=5038.219 temperature=201.554 | | Etotal =-25040.903 grad(E)=22.140 E(BOND)=2170.375 E(ANGL)=1459.185 | | E(DIHE)=3995.237 E(IMPR)=379.199 E(VDW )=1925.794 E(ELEC)=-35043.877 | | E(HARM)=0.000 E(CDIH)=15.261 E(NCS )=0.000 E(NOE )=57.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19955.485 E(kin)=5002.613 temperature=200.130 | | Etotal =-24958.098 grad(E)=22.287 E(BOND)=2144.311 E(ANGL)=1461.425 | | E(DIHE)=3989.911 E(IMPR)=369.950 E(VDW )=1907.292 E(ELEC)=-34906.436 | | E(HARM)=0.000 E(CDIH)=17.716 E(NCS )=0.000 E(NOE )=57.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.811 E(kin)=25.921 temperature=1.037 | | Etotal =39.549 grad(E)=0.120 E(BOND)=41.937 E(ANGL)=22.699 | | E(DIHE)=4.737 E(IMPR)=10.637 E(VDW )=18.134 E(ELEC)=49.409 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=2.187 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19801.369 E(kin)=5028.874 temperature=201.180 | | Etotal =-24830.243 grad(E)=22.478 E(BOND)=2160.509 E(ANGL)=1478.352 | | E(DIHE)=3982.451 E(IMPR)=370.104 E(VDW )=1822.953 E(ELEC)=-34723.845 | | E(HARM)=0.000 E(CDIH)=16.980 E(NCS )=0.000 E(NOE )=62.253 | | E(COUP)=0.000 E(CARB)=0.000 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)=233.586 E(kin)=43.319 temperature=1.733 | | Etotal =198.496 grad(E)=0.280 E(BOND)=46.882 E(ANGL)=42.431 | | E(DIHE)=8.634 E(IMPR)=12.744 E(VDW )=83.976 E(ELEC)=206.967 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=4.461 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.01431 0.00332 -0.00380 ang. mom. [amu A/ps] : 117650.96741-323237.55819 441880.70180 kin. ener. [Kcal/mol] : 0.11529 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-20618.462 E(kin)=4388.614 temperature=175.566 | | Etotal =-25007.076 grad(E)=22.200 E(BOND)=2139.166 E(ANGL)=1512.218 | | E(DIHE)=3995.237 E(IMPR)=391.203 E(VDW )=1925.794 E(ELEC)=-35043.877 | | E(HARM)=0.000 E(CDIH)=15.261 E(NCS )=0.000 E(NOE )=57.924 | | 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 1098140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21235.525 E(kin)=4437.701 temperature=177.530 | | Etotal =-25673.226 grad(E)=21.242 E(BOND)=2043.107 E(ANGL)=1346.582 | | E(DIHE)=3971.797 E(IMPR)=336.635 E(VDW )=1914.246 E(ELEC)=-35360.751 | | E(HARM)=0.000 E(CDIH)=18.526 E(NCS )=0.000 E(NOE )=56.631 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20977.017 E(kin)=4451.077 temperature=178.065 | | Etotal =-25428.094 grad(E)=21.583 E(BOND)=2046.271 E(ANGL)=1388.902 | | E(DIHE)=3991.173 E(IMPR)=351.015 E(VDW )=1879.892 E(ELEC)=-35158.713 | | E(HARM)=0.000 E(CDIH)=17.316 E(NCS )=0.000 E(NOE )=56.051 | | 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 50 steps ----------------------- | E(kin)+E(total)=202.510 E(kin)=36.344 temperature=1.454 | | Etotal =184.272 grad(E)=0.274 E(BOND)=43.559 E(ANGL)=46.603 | | E(DIHE)=9.333 E(IMPR)=11.061 E(VDW )=32.978 E(ELEC)=122.798 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=2.357 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1098475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21392.210 E(kin)=4368.149 temperature=174.748 | | Etotal =-25760.359 grad(E)=20.961 E(BOND)=2021.773 E(ANGL)=1314.755 | | E(DIHE)=3998.850 E(IMPR)=320.483 E(VDW )=1949.724 E(ELEC)=-35430.014 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=51.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21336.558 E(kin)=4391.630 temperature=175.687 | | Etotal =-25728.188 grad(E)=21.130 E(BOND)=2017.568 E(ANGL)=1333.564 | | E(DIHE)=3985.614 E(IMPR)=338.817 E(VDW )=1931.043 E(ELEC)=-35408.124 | | E(HARM)=0.000 E(CDIH)=15.412 E(NCS )=0.000 E(NOE )=57.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.778 E(kin)=21.631 temperature=0.865 | | Etotal =45.514 grad(E)=0.143 E(BOND)=43.643 E(ANGL)=24.300 | | E(DIHE)=8.609 E(IMPR)=9.858 E(VDW )=24.996 E(ELEC)=60.692 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=5.393 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21156.788 E(kin)=4421.354 temperature=176.876 | | Etotal =-25578.141 grad(E)=21.356 E(BOND)=2031.919 E(ANGL)=1361.233 | | E(DIHE)=3988.394 E(IMPR)=344.916 E(VDW )=1905.467 E(ELEC)=-35283.419 | | E(HARM)=0.000 E(CDIH)=16.364 E(NCS )=0.000 E(NOE )=56.985 | | 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 100 steps ----------------------- | E(kin)+E(total)=232.405 E(kin)=42.165 temperature=1.687 | | Etotal =201.315 grad(E)=0.315 E(BOND)=45.902 E(ANGL)=46.333 | | E(DIHE)=9.399 E(IMPR)=12.122 E(VDW )=38.862 E(ELEC)=157.902 | | E(HARM)=0.000 E(CDIH)=2.599 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 | ------------------------------------------------------------------------------- NBONDS: found 1100662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21453.202 E(kin)=4401.326 temperature=176.075 | | Etotal =-25854.528 grad(E)=21.001 E(BOND)=2025.942 E(ANGL)=1301.115 | | E(DIHE)=3977.001 E(IMPR)=324.834 E(VDW )=1927.054 E(ELEC)=-35486.055 | | E(HARM)=0.000 E(CDIH)=19.316 E(NCS )=0.000 E(NOE )=56.264 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21405.842 E(kin)=4383.488 temperature=175.361 | | Etotal =-25789.330 grad(E)=21.017 E(BOND)=2015.647 E(ANGL)=1327.406 | | E(DIHE)=3982.231 E(IMPR)=336.612 E(VDW )=1972.122 E(ELEC)=-35496.075 | | E(HARM)=0.000 E(CDIH)=15.231 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)=17.649 E(kin)=15.948 temperature=0.638 | | Etotal =29.240 grad(E)=0.101 E(BOND)=30.710 E(ANGL)=19.378 | | E(DIHE)=6.803 E(IMPR)=9.507 E(VDW )=22.254 E(ELEC)=48.762 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=1.690 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21239.806 E(kin)=4408.732 temperature=176.371 | | Etotal =-25648.537 grad(E)=21.243 E(BOND)=2026.495 E(ANGL)=1349.957 | | E(DIHE)=3986.339 E(IMPR)=342.148 E(VDW )=1927.686 E(ELEC)=-35354.304 | | E(HARM)=0.000 E(CDIH)=15.986 E(NCS )=0.000 E(NOE )=57.156 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=223.374 E(kin)=39.858 temperature=1.595 | | Etotal =192.911 grad(E)=0.308 E(BOND)=42.165 E(ANGL)=42.551 | | E(DIHE)=9.097 E(IMPR)=11.976 E(VDW )=46.467 E(ELEC)=165.723 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=3.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1103041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21502.036 E(kin)=4369.224 temperature=174.791 | | Etotal =-25871.259 grad(E)=21.210 E(BOND)=2047.156 E(ANGL)=1339.158 | | E(DIHE)=3993.602 E(IMPR)=343.130 E(VDW )=1974.958 E(ELEC)=-35635.585 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=48.819 | | 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)=-21486.060 E(kin)=4380.228 temperature=175.231 | | Etotal =-25866.288 grad(E)=20.924 E(BOND)=1998.662 E(ANGL)=1323.418 | | E(DIHE)=3986.694 E(IMPR)=327.226 E(VDW )=1931.252 E(ELEC)=-35509.237 | | E(HARM)=0.000 E(CDIH)=17.019 E(NCS )=0.000 E(NOE )=58.680 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.781 E(kin)=14.063 temperature=0.563 | | Etotal =22.835 grad(E)=0.118 E(BOND)=34.942 E(ANGL)=19.104 | | E(DIHE)=7.617 E(IMPR)=9.511 E(VDW )=27.031 E(ELEC)=61.362 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=5.443 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21301.369 E(kin)=4401.606 temperature=176.086 | | Etotal =-25702.975 grad(E)=21.163 E(BOND)=2019.537 E(ANGL)=1343.322 | | E(DIHE)=3986.428 E(IMPR)=338.417 E(VDW )=1928.577 E(ELEC)=-35393.037 | | E(HARM)=0.000 E(CDIH)=16.244 E(NCS )=0.000 E(NOE )=57.537 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.089 E(kin)=37.327 temperature=1.493 | | Etotal =192.177 grad(E)=0.306 E(BOND)=42.236 E(ANGL)=39.765 | | E(DIHE)=8.752 E(IMPR)=13.112 E(VDW )=42.479 E(ELEC)=161.370 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=4.207 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.00835 0.00427 -0.01012 ang. mom. [amu A/ps] : -85978.24053 19967.53605-252964.74348 kin. ener. [Kcal/mol] : 0.09541 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-22061.750 E(kin)=3767.029 temperature=150.700 | | Etotal =-25828.779 grad(E)=21.335 E(BOND)=2030.803 E(ANGL)=1386.437 | | E(DIHE)=3993.602 E(IMPR)=354.684 E(VDW )=1974.958 E(ELEC)=-35635.585 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=48.819 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1105212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22737.386 E(kin)=3758.621 temperature=150.364 | | Etotal =-26496.007 grad(E)=19.962 E(BOND)=1909.767 E(ANGL)=1253.525 | | E(DIHE)=3988.291 E(IMPR)=298.261 E(VDW )=1994.410 E(ELEC)=-36012.639 | | E(HARM)=0.000 E(CDIH)=15.311 E(NCS )=0.000 E(NOE )=57.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22484.788 E(kin)=3831.014 temperature=153.260 | | Etotal =-26315.802 grad(E)=20.301 E(BOND)=1895.334 E(ANGL)=1249.669 | | E(DIHE)=3990.221 E(IMPR)=314.429 E(VDW )=1965.522 E(ELEC)=-35804.012 | | E(HARM)=0.000 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=58.068 | | 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 50 steps ----------------------- | E(kin)+E(total)=201.587 E(kin)=47.579 temperature=1.903 | | Etotal =165.780 grad(E)=0.285 E(BOND)=31.675 E(ANGL)=32.130 | | E(DIHE)=7.165 E(IMPR)=12.121 E(VDW )=18.897 E(ELEC)=137.218 | | E(HARM)=0.000 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=4.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1105478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22858.182 E(kin)=3714.738 temperature=148.608 | | Etotal =-26572.920 grad(E)=20.067 E(BOND)=1909.381 E(ANGL)=1215.603 | | E(DIHE)=3971.600 E(IMPR)=295.770 E(VDW )=2202.217 E(ELEC)=-36236.765 | | E(HARM)=0.000 E(CDIH)=12.225 E(NCS )=0.000 E(NOE )=57.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22808.606 E(kin)=3763.680 temperature=150.566 | | Etotal =-26572.286 grad(E)=19.900 E(BOND)=1872.154 E(ANGL)=1194.760 | | E(DIHE)=3977.761 E(IMPR)=299.853 E(VDW )=2148.688 E(ELEC)=-36138.862 | | E(HARM)=0.000 E(CDIH)=15.717 E(NCS )=0.000 E(NOE )=57.643 | | 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)=39.962 E(kin)=26.355 temperature=1.054 | | Etotal =42.119 grad(E)=0.143 E(BOND)=26.533 E(ANGL)=20.508 | | E(DIHE)=6.869 E(IMPR)=8.109 E(VDW )=59.328 E(ELEC)=77.608 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=2.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22646.697 E(kin)=3797.347 temperature=151.913 | | Etotal =-26444.044 grad(E)=20.101 E(BOND)=1883.744 E(ANGL)=1222.215 | | E(DIHE)=3983.991 E(IMPR)=307.141 E(VDW )=2057.105 E(ELEC)=-35971.437 | | E(HARM)=0.000 E(CDIH)=15.341 E(NCS )=0.000 E(NOE )=57.856 | | 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 100 steps ----------------------- | E(kin)+E(total)=217.558 E(kin)=51.114 temperature=2.045 | | Etotal =176.279 grad(E)=0.302 E(BOND)=31.432 E(ANGL)=38.473 | | E(DIHE)=9.385 E(IMPR)=12.627 E(VDW )=101.617 E(ELEC)=201.139 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1106350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22896.304 E(kin)=3758.741 temperature=150.368 | | Etotal =-26655.045 grad(E)=19.763 E(BOND)=1879.819 E(ANGL)=1201.672 | | E(DIHE)=3977.034 E(IMPR)=281.719 E(VDW )=2114.550 E(ELEC)=-36180.821 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=52.071 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22888.765 E(kin)=3755.243 temperature=150.229 | | Etotal =-26644.008 grad(E)=19.790 E(BOND)=1863.890 E(ANGL)=1199.287 | | E(DIHE)=3978.733 E(IMPR)=295.927 E(VDW )=2124.191 E(ELEC)=-36181.579 | | E(HARM)=0.000 E(CDIH)=18.103 E(NCS )=0.000 E(NOE )=57.439 | | 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)=19.346 E(kin)=22.396 temperature=0.896 | | Etotal =25.611 grad(E)=0.147 E(BOND)=24.144 E(ANGL)=19.949 | | E(DIHE)=5.130 E(IMPR)=8.748 E(VDW )=35.599 E(ELEC)=37.666 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=5.310 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-22727.386 E(kin)=3783.312 temperature=151.351 | | Etotal =-26510.699 grad(E)=19.997 E(BOND)=1877.126 E(ANGL)=1214.572 | | E(DIHE)=3982.238 E(IMPR)=303.403 E(VDW )=2079.467 E(ELEC)=-36041.484 | | E(HARM)=0.000 E(CDIH)=16.262 E(NCS )=0.000 E(NOE )=57.717 | | 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 150 steps ----------------------- | E(kin)+E(total)=211.425 E(kin)=47.989 temperature=1.920 | | Etotal =172.686 grad(E)=0.299 E(BOND)=30.668 E(ANGL)=35.161 | | E(DIHE)=8.581 E(IMPR)=12.639 E(VDW )=91.140 E(ELEC)=193.022 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=4.254 | | 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 1107465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22947.761 E(kin)=3766.569 temperature=150.682 | | Etotal =-26714.330 grad(E)=19.408 E(BOND)=1852.931 E(ANGL)=1182.311 | | E(DIHE)=3968.570 E(IMPR)=298.395 E(VDW )=2123.779 E(ELEC)=-36211.696 | | E(HARM)=0.000 E(CDIH)=15.741 E(NCS )=0.000 E(NOE )=55.638 | | 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)=-22921.431 E(kin)=3755.105 temperature=150.223 | | Etotal =-26676.536 grad(E)=19.725 E(BOND)=1859.617 E(ANGL)=1198.268 | | E(DIHE)=3977.012 E(IMPR)=296.104 E(VDW )=2105.490 E(ELEC)=-36186.042 | | E(HARM)=0.000 E(CDIH)=16.881 E(NCS )=0.000 E(NOE )=56.135 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.129 E(kin)=22.571 temperature=0.903 | | Etotal =30.431 grad(E)=0.213 E(BOND)=25.667 E(ANGL)=16.998 | | E(DIHE)=6.448 E(IMPR)=8.855 E(VDW )=11.927 E(ELEC)=34.157 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=3.658 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22775.897 E(kin)=3776.260 temperature=151.069 | | Etotal =-26552.158 grad(E)=19.929 E(BOND)=1872.749 E(ANGL)=1210.496 | | E(DIHE)=3980.932 E(IMPR)=301.578 E(VDW )=2085.973 E(ELEC)=-36077.624 | | E(HARM)=0.000 E(CDIH)=16.417 E(NCS )=0.000 E(NOE )=57.321 | | 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 200 steps ----------------------- | E(kin)+E(total)=201.710 E(kin)=44.763 temperature=1.791 | | Etotal =166.594 grad(E)=0.304 E(BOND)=30.456 E(ANGL)=32.393 | | E(DIHE)=8.411 E(IMPR)=12.223 E(VDW )=79.953 E(ELEC)=179.312 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=4.170 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : 0.01211 0.00593 -0.01657 ang. mom. [amu A/ps] : 111069.71344 113234.21363 252057.52788 kin. ener. [Kcal/mol] : 0.22870 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-23557.651 E(kin)=3105.636 temperature=124.241 | | Etotal =-26663.287 grad(E)=19.580 E(BOND)=1852.931 E(ANGL)=1227.194 | | E(DIHE)=3968.570 E(IMPR)=304.556 E(VDW )=2123.779 E(ELEC)=-36211.696 | | E(HARM)=0.000 E(CDIH)=15.741 E(NCS )=0.000 E(NOE )=55.638 | | 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 1109483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24162.397 E(kin)=3149.455 temperature=125.994 | | Etotal =-27311.852 grad(E)=18.110 E(BOND)=1767.867 E(ANGL)=1046.736 | | E(DIHE)=3977.543 E(IMPR)=261.378 E(VDW )=2146.367 E(ELEC)=-36579.048 | | E(HARM)=0.000 E(CDIH)=16.201 E(NCS )=0.000 E(NOE )=51.104 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-23924.919 E(kin)=3198.788 temperature=127.968 | | Etotal =-27123.707 grad(E)=18.416 E(BOND)=1750.427 E(ANGL)=1091.389 | | E(DIHE)=3974.200 E(IMPR)=279.700 E(VDW )=2095.844 E(ELEC)=-36389.870 | | E(HARM)=0.000 E(CDIH)=16.463 E(NCS )=0.000 E(NOE )=58.140 | | 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 50 steps ----------------------- | E(kin)+E(total)=183.259 E(kin)=38.660 temperature=1.547 | | Etotal =156.890 grad(E)=0.313 E(BOND)=34.209 E(ANGL)=41.580 | | E(DIHE)=4.964 E(IMPR)=8.030 E(VDW )=21.646 E(ELEC)=106.087 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=3.679 | | 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 1111009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24287.713 E(kin)=3128.371 temperature=125.150 | | Etotal =-27416.083 grad(E)=18.008 E(BOND)=1761.719 E(ANGL)=1039.979 | | E(DIHE)=3972.732 E(IMPR)=265.638 E(VDW )=2384.962 E(ELEC)=-36916.415 | | E(HARM)=0.000 E(CDIH)=17.676 E(NCS )=0.000 E(NOE )=57.626 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24242.960 E(kin)=3139.042 temperature=125.577 | | Etotal =-27382.002 grad(E)=17.986 E(BOND)=1730.459 E(ANGL)=1049.142 | | E(DIHE)=3968.980 E(IMPR)=272.742 E(VDW )=2255.366 E(ELEC)=-36731.130 | | E(HARM)=0.000 E(CDIH)=15.868 E(NCS )=0.000 E(NOE )=56.571 | | 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)=36.841 E(kin)=18.301 temperature=0.732 | | Etotal =34.777 grad(E)=0.136 E(BOND)=27.855 E(ANGL)=14.761 | | E(DIHE)=4.003 E(IMPR)=7.039 E(VDW )=73.617 E(ELEC)=106.124 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=3.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24083.939 E(kin)=3168.915 temperature=126.772 | | Etotal =-27252.854 grad(E)=18.201 E(BOND)=1740.443 E(ANGL)=1070.266 | | E(DIHE)=3971.590 E(IMPR)=276.221 E(VDW )=2175.605 E(ELEC)=-36560.500 | | E(HARM)=0.000 E(CDIH)=16.165 E(NCS )=0.000 E(NOE )=57.355 | | 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 100 steps ----------------------- | E(kin)+E(total)=206.780 E(kin)=42.511 temperature=1.701 | | Etotal =172.021 grad(E)=0.323 E(BOND)=32.753 E(ANGL)=37.677 | | E(DIHE)=5.210 E(IMPR)=8.314 E(VDW )=96.467 E(ELEC)=200.931 | | E(HARM)=0.000 E(CDIH)=2.261 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 | ------------------------------------------------------------------------------- NBONDS: found 1112962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24327.112 E(kin)=3142.491 temperature=125.715 | | Etotal =-27469.602 grad(E)=17.792 E(BOND)=1762.395 E(ANGL)=1010.334 | | E(DIHE)=3966.028 E(IMPR)=274.200 E(VDW )=2274.156 E(ELEC)=-36838.618 | | E(HARM)=0.000 E(CDIH)=17.179 E(NCS )=0.000 E(NOE )=64.722 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24301.816 E(kin)=3129.880 temperature=125.211 | | Etotal =-27431.696 grad(E)=17.890 E(BOND)=1723.144 E(ANGL)=1034.443 | | E(DIHE)=3965.466 E(IMPR)=273.600 E(VDW )=2312.070 E(ELEC)=-36814.315 | | E(HARM)=0.000 E(CDIH)=15.752 E(NCS )=0.000 E(NOE )=58.143 | | 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)=16.549 E(kin)=17.223 temperature=0.689 | | Etotal =24.397 grad(E)=0.088 E(BOND)=29.112 E(ANGL)=14.269 | | E(DIHE)=2.988 E(IMPR)=11.895 E(VDW )=30.710 E(ELEC)=32.267 | | E(HARM)=0.000 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=3.275 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-24156.565 E(kin)=3155.904 temperature=126.252 | | Etotal =-27312.468 grad(E)=18.097 E(BOND)=1734.677 E(ANGL)=1058.325 | | E(DIHE)=3969.549 E(IMPR)=275.347 E(VDW )=2221.094 E(ELEC)=-36645.105 | | E(HARM)=0.000 E(CDIH)=16.027 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.852 E(kin)=40.525 temperature=1.621 | | Etotal =164.419 grad(E)=0.306 E(BOND)=32.622 E(ANGL)=36.048 | | E(DIHE)=5.423 E(IMPR)=9.735 E(VDW )=103.231 E(ELEC)=203.908 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=3.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1115122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24319.452 E(kin)=3127.894 temperature=125.131 | | Etotal =-27447.346 grad(E)=17.821 E(BOND)=1733.383 E(ANGL)=1056.788 | | E(DIHE)=3978.253 E(IMPR)=282.332 E(VDW )=2230.334 E(ELEC)=-36795.192 | | E(HARM)=0.000 E(CDIH)=16.592 E(NCS )=0.000 E(NOE )=50.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24315.792 E(kin)=3123.082 temperature=124.939 | | Etotal =-27438.874 grad(E)=17.880 E(BOND)=1715.210 E(ANGL)=1051.615 | | E(DIHE)=3967.344 E(IMPR)=275.739 E(VDW )=2239.036 E(ELEC)=-36759.736 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=57.011 | | 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)=16.485 E(kin)=23.073 temperature=0.923 | | Etotal =25.723 grad(E)=0.115 E(BOND)=29.854 E(ANGL)=20.613 | | E(DIHE)=5.747 E(IMPR)=6.412 E(VDW )=18.265 E(ELEC)=36.525 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=4.202 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24196.372 E(kin)=3147.698 temperature=125.924 | | Etotal =-27344.070 grad(E)=18.043 E(BOND)=1729.810 E(ANGL)=1056.647 | | E(DIHE)=3968.998 E(IMPR)=275.445 E(VDW )=2225.579 E(ELEC)=-36673.763 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=57.466 | | 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 200 steps ----------------------- | E(kin)+E(total)=184.881 E(kin)=39.582 temperature=1.583 | | Etotal =153.090 grad(E)=0.287 E(BOND)=33.046 E(ANGL)=33.004 | | E(DIHE)=5.588 E(IMPR)=9.021 E(VDW )=90.201 E(ELEC)=184.340 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=3.824 | | E(COUP)=0.000 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] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : 0.01218 0.00129 -0.00869 ang. mom. [amu A/ps] : 69920.28970 188968.24564 -16155.68198 kin. ener. [Kcal/mol] : 0.11295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-24872.603 E(kin)=2538.359 temperature=101.547 | | Etotal =-27410.962 grad(E)=17.939 E(BOND)=1733.383 E(ANGL)=1093.172 | | E(DIHE)=3978.253 E(IMPR)=282.332 E(VDW )=2230.334 E(ELEC)=-36795.192 | | E(HARM)=0.000 E(CDIH)=16.592 E(NCS )=0.000 E(NOE )=50.165 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1116761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25564.160 E(kin)=2557.538 temperature=102.314 | | Etotal =-28121.697 grad(E)=16.207 E(BOND)=1594.793 E(ANGL)=892.752 | | E(DIHE)=3974.165 E(IMPR)=232.581 E(VDW )=2230.060 E(ELEC)=-37113.405 | | E(HARM)=0.000 E(CDIH)=15.600 E(NCS )=0.000 E(NOE )=51.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25310.662 E(kin)=2584.087 temperature=103.376 | | Etotal =-27894.749 grad(E)=16.631 E(BOND)=1611.666 E(ANGL)=948.831 | | E(DIHE)=3974.732 E(IMPR)=248.133 E(VDW )=2165.301 E(ELEC)=-36911.690 | | E(HARM)=0.000 E(CDIH)=15.235 E(NCS )=0.000 E(NOE )=53.044 | | 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 50 steps ----------------------- | E(kin)+E(total)=209.059 E(kin)=44.346 temperature=1.774 | | Etotal =172.587 grad(E)=0.351 E(BOND)=31.188 E(ANGL)=41.646 | | E(DIHE)=3.784 E(IMPR)=11.500 E(VDW )=41.789 E(ELEC)=115.953 | | E(HARM)=0.000 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=2.585 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25696.302 E(kin)=2521.351 temperature=100.867 | | Etotal =-28217.654 grad(E)=16.060 E(BOND)=1604.612 E(ANGL)=865.244 | | E(DIHE)=3961.065 E(IMPR)=238.364 E(VDW )=2490.953 E(ELEC)=-37446.561 | | E(HARM)=0.000 E(CDIH)=16.538 E(NCS )=0.000 E(NOE )=52.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25642.675 E(kin)=2514.874 temperature=100.608 | | Etotal =-28157.549 grad(E)=16.116 E(BOND)=1585.381 E(ANGL)=896.761 | | E(DIHE)=3967.097 E(IMPR)=240.032 E(VDW )=2358.256 E(ELEC)=-37272.051 | | E(HARM)=0.000 E(CDIH)=14.125 E(NCS )=0.000 E(NOE )=52.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.739 E(kin)=12.349 temperature=0.494 | | Etotal =33.132 grad(E)=0.100 E(BOND)=25.626 E(ANGL)=10.309 | | E(DIHE)=4.237 E(IMPR)=5.450 E(VDW )=81.718 E(ELEC)=115.242 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=2.690 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-25476.668 E(kin)=2549.481 temperature=101.992 | | Etotal =-28026.149 grad(E)=16.373 E(BOND)=1598.523 E(ANGL)=922.796 | | E(DIHE)=3970.914 E(IMPR)=244.082 E(VDW )=2261.778 E(ELEC)=-37091.870 | | E(HARM)=0.000 E(CDIH)=14.680 E(NCS )=0.000 E(NOE )=52.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=223.563 E(kin)=47.509 temperature=1.901 | | Etotal =180.853 grad(E)=0.364 E(BOND)=31.423 E(ANGL)=39.977 | | E(DIHE)=5.542 E(IMPR)=9.868 E(VDW )=116.276 E(ELEC)=214.075 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=2.640 | | 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 1118796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25730.789 E(kin)=2524.829 temperature=101.006 | | Etotal =-28255.618 grad(E)=15.847 E(BOND)=1590.555 E(ANGL)=873.362 | | E(DIHE)=3959.781 E(IMPR)=234.994 E(VDW )=2424.891 E(ELEC)=-37406.739 | | E(HARM)=0.000 E(CDIH)=14.846 E(NCS )=0.000 E(NOE )=52.692 | | 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)=-25729.925 E(kin)=2503.793 temperature=100.164 | | Etotal =-28233.718 grad(E)=15.978 E(BOND)=1581.556 E(ANGL)=893.545 | | E(DIHE)=3959.621 E(IMPR)=240.232 E(VDW )=2440.108 E(ELEC)=-37418.001 | | E(HARM)=0.000 E(CDIH)=14.501 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 50 steps ----------------------- | E(kin)+E(total)=8.309 E(kin)=15.589 temperature=0.624 | | Etotal =13.003 grad(E)=0.104 E(BOND)=22.093 E(ANGL)=14.037 | | E(DIHE)=4.019 E(IMPR)=5.766 E(VDW )=24.259 E(ELEC)=36.888 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=2.423 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-25561.087 E(kin)=2534.251 temperature=101.383 | | Etotal =-28095.339 grad(E)=16.242 E(BOND)=1592.867 E(ANGL)=913.045 | | E(DIHE)=3967.150 E(IMPR)=242.799 E(VDW )=2321.221 E(ELEC)=-37200.581 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=53.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.166 E(kin)=45.273 temperature=1.811 | | Etotal =177.302 grad(E)=0.356 E(BOND)=29.748 E(ANGL)=36.349 | | E(DIHE)=7.362 E(IMPR)=8.905 E(VDW )=127.579 E(ELEC)=233.755 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=2.702 | | 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 1119318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25698.909 E(kin)=2481.280 temperature=99.264 | | Etotal =-28180.189 grad(E)=16.124 E(BOND)=1604.165 E(ANGL)=926.574 | | E(DIHE)=3955.176 E(IMPR)=247.345 E(VDW )=2336.967 E(ELEC)=-37312.694 | | E(HARM)=0.000 E(CDIH)=15.098 E(NCS )=0.000 E(NOE )=47.180 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-25718.546 E(kin)=2495.054 temperature=99.815 | | Etotal =-28213.599 grad(E)=16.001 E(BOND)=1581.436 E(ANGL)=895.486 | | E(DIHE)=3963.157 E(IMPR)=235.549 E(VDW )=2350.490 E(ELEC)=-37307.866 | | E(HARM)=0.000 E(CDIH)=13.998 E(NCS )=0.000 E(NOE )=54.149 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.758 E(kin)=9.362 temperature=0.375 | | Etotal =13.816 grad(E)=0.076 E(BOND)=22.065 E(ANGL)=18.580 | | E(DIHE)=4.213 E(IMPR)=5.001 E(VDW )=29.599 E(ELEC)=34.680 | | E(HARM)=0.000 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=3.927 | | E(COUP)=0.000 E(CARB)=0.000 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)=-25600.452 E(kin)=2524.452 temperature=100.991 | | Etotal =-28124.904 grad(E)=16.181 E(BOND)=1590.010 E(ANGL)=908.656 | | E(DIHE)=3966.152 E(IMPR)=240.987 E(VDW )=2328.539 E(ELEC)=-37227.402 | | E(HARM)=0.000 E(CDIH)=14.465 E(NCS )=0.000 E(NOE )=53.691 | | 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)=200.922 E(kin)=42.979 temperature=1.719 | | Etotal =162.009 grad(E)=0.328 E(BOND)=28.459 E(ANGL)=33.691 | | E(DIHE)=6.934 E(IMPR)=8.694 E(VDW )=112.192 E(ELEC)=208.422 | | E(HARM)=0.000 E(CDIH)=1.630 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] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : 0.02633 0.00853 0.00051 ang. mom. [amu A/ps] : 34802.21995-124815.26289 55998.45834 kin. ener. [Kcal/mol] : 0.38395 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-26331.996 E(kin)=1848.193 temperature=73.937 | | Etotal =-28180.189 grad(E)=16.124 E(BOND)=1604.165 E(ANGL)=926.574 | | E(DIHE)=3955.176 E(IMPR)=247.345 E(VDW )=2336.967 E(ELEC)=-37312.694 | | E(HARM)=0.000 E(CDIH)=15.098 E(NCS )=0.000 E(NOE )=47.180 | | 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 1120356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26958.758 E(kin)=1913.902 temperature=76.566 | | Etotal =-28872.660 grad(E)=13.955 E(BOND)=1466.980 E(ANGL)=764.367 | | E(DIHE)=3949.122 E(IMPR)=191.835 E(VDW )=2392.475 E(ELEC)=-37703.011 | | E(HARM)=0.000 E(CDIH)=13.732 E(NCS )=0.000 E(NOE )=51.841 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26736.821 E(kin)=1951.761 temperature=78.080 | | Etotal =-28688.582 grad(E)=14.295 E(BOND)=1459.690 E(ANGL)=792.933 | | E(DIHE)=3958.840 E(IMPR)=210.876 E(VDW )=2324.883 E(ELEC)=-37502.387 | | E(HARM)=0.000 E(CDIH)=13.971 E(NCS )=0.000 E(NOE )=52.612 | | 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)=194.442 E(kin)=47.703 temperature=1.908 | | Etotal =158.920 grad(E)=0.442 E(BOND)=30.846 E(ANGL)=36.755 | | E(DIHE)=4.617 E(IMPR)=9.208 E(VDW )=40.004 E(ELEC)=134.965 | | E(HARM)=0.000 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=2.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27082.780 E(kin)=1884.607 temperature=75.394 | | Etotal =-28967.387 grad(E)=13.696 E(BOND)=1453.686 E(ANGL)=730.392 | | E(DIHE)=3953.340 E(IMPR)=202.938 E(VDW )=2480.182 E(ELEC)=-37852.700 | | E(HARM)=0.000 E(CDIH)=14.756 E(NCS )=0.000 E(NOE )=50.018 | | 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)=-27024.565 E(kin)=1889.081 temperature=75.573 | | Etotal =-28913.646 grad(E)=13.793 E(BOND)=1432.046 E(ANGL)=761.237 | | E(DIHE)=3951.827 E(IMPR)=204.100 E(VDW )=2456.128 E(ELEC)=-37785.215 | | E(HARM)=0.000 E(CDIH)=14.844 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 50 steps ----------------------- | E(kin)+E(total)=31.137 E(kin)=16.962 temperature=0.679 | | Etotal =35.825 grad(E)=0.220 E(BOND)=24.937 E(ANGL)=16.288 | | E(DIHE)=4.150 E(IMPR)=4.722 E(VDW )=27.249 E(ELEC)=61.060 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=3.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26880.693 E(kin)=1920.421 temperature=76.826 | | Etotal =-28801.114 grad(E)=14.044 E(BOND)=1445.868 E(ANGL)=777.085 | | E(DIHE)=3955.333 E(IMPR)=207.488 E(VDW )=2390.505 E(ELEC)=-37643.801 | | E(HARM)=0.000 E(CDIH)=14.408 E(NCS )=0.000 E(NOE )=52.000 | | 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)=200.219 E(kin)=47.580 temperature=1.903 | | Etotal =161.037 grad(E)=0.430 E(BOND)=31.268 E(ANGL)=32.547 | | E(DIHE)=5.618 E(IMPR)=8.064 E(VDW )=74.012 E(ELEC)=175.982 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=2.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1121400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27087.902 E(kin)=1893.229 temperature=75.739 | | Etotal =-28981.131 grad(E)=13.566 E(BOND)=1404.939 E(ANGL)=738.104 | | E(DIHE)=3957.216 E(IMPR)=203.503 E(VDW )=2403.416 E(ELEC)=-37756.172 | | E(HARM)=0.000 E(CDIH)=15.454 E(NCS )=0.000 E(NOE )=52.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27087.568 E(kin)=1875.437 temperature=75.027 | | Etotal =-28963.005 grad(E)=13.680 E(BOND)=1423.808 E(ANGL)=742.077 | | E(DIHE)=3957.220 E(IMPR)=202.950 E(VDW )=2443.888 E(ELEC)=-37798.654 | | E(HARM)=0.000 E(CDIH)=14.014 E(NCS )=0.000 E(NOE )=51.692 | | 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)=5.833 E(kin)=11.844 temperature=0.474 | | Etotal =12.755 grad(E)=0.119 E(BOND)=21.848 E(ANGL)=11.880 | | E(DIHE)=2.790 E(IMPR)=5.174 E(VDW )=26.621 E(ELEC)=34.293 | | E(HARM)=0.000 E(CDIH)=1.378 E(NCS )=0.000 E(NOE )=3.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26949.651 E(kin)=1905.426 temperature=76.227 | | Etotal =-28855.078 grad(E)=13.923 E(BOND)=1438.515 E(ANGL)=765.416 | | E(DIHE)=3955.962 E(IMPR)=205.975 E(VDW )=2408.299 E(ELEC)=-37695.419 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=51.897 | | 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 150 steps ----------------------- | E(kin)+E(total)=190.386 E(kin)=44.785 temperature=1.792 | | Etotal =152.207 grad(E)=0.397 E(BOND)=30.316 E(ANGL)=32.025 | | E(DIHE)=4.943 E(IMPR)=7.540 E(VDW )=67.241 E(ELEC)=162.380 | | E(HARM)=0.000 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=3.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1123030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27033.583 E(kin)=1869.662 temperature=74.796 | | Etotal =-28903.245 grad(E)=13.813 E(BOND)=1441.004 E(ANGL)=780.755 | | E(DIHE)=3959.021 E(IMPR)=211.674 E(VDW )=2455.014 E(ELEC)=-37816.046 | | E(HARM)=0.000 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=51.292 | | 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)=-27056.824 E(kin)=1867.763 temperature=74.720 | | Etotal =-28924.587 grad(E)=13.740 E(BOND)=1424.955 E(ANGL)=759.204 | | E(DIHE)=3957.401 E(IMPR)=203.001 E(VDW )=2433.303 E(ELEC)=-37768.819 | | E(HARM)=0.000 E(CDIH)=14.275 E(NCS )=0.000 E(NOE )=52.093 | | 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)=20.180 E(kin)=10.900 temperature=0.436 | | Etotal =20.441 grad(E)=0.088 E(BOND)=21.070 E(ANGL)=10.287 | | E(DIHE)=3.925 E(IMPR)=4.521 E(VDW )=18.657 E(ELEC)=28.524 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=2.191 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26976.445 E(kin)=1896.010 temperature=75.850 | | Etotal =-28872.455 grad(E)=13.877 E(BOND)=1435.125 E(ANGL)=763.863 | | E(DIHE)=3956.322 E(IMPR)=205.232 E(VDW )=2414.550 E(ELEC)=-37713.769 | | E(HARM)=0.000 E(CDIH)=14.276 E(NCS )=0.000 E(NOE )=51.946 | | 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 200 steps ----------------------- | E(kin)+E(total)=171.583 E(kin)=42.426 temperature=1.697 | | Etotal =135.594 grad(E)=0.355 E(BOND)=28.892 E(ANGL)=28.335 | | E(DIHE)=4.750 E(IMPR)=7.029 E(VDW )=59.960 E(ELEC)=144.876 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=2.900 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.00630 -0.01590 -0.00604 ang. mom. [amu A/ps] :-101749.28700 51901.35754 -4617.45414 kin. ener. [Kcal/mol] : 0.16489 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-27644.387 E(kin)=1258.858 temperature=50.361 | | Etotal =-28903.245 grad(E)=13.813 E(BOND)=1441.004 E(ANGL)=780.755 | | E(DIHE)=3959.021 E(IMPR)=211.674 E(VDW )=2455.014 E(ELEC)=-37816.046 | | E(HARM)=0.000 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=51.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1124080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28338.168 E(kin)=1288.703 temperature=51.555 | | Etotal =-29626.871 grad(E)=11.118 E(BOND)=1288.153 E(ANGL)=617.098 | | E(DIHE)=3943.550 E(IMPR)=177.124 E(VDW )=2503.117 E(ELEC)=-38218.691 | | E(HARM)=0.000 E(CDIH)=12.415 E(NCS )=0.000 E(NOE )=50.364 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28083.999 E(kin)=1334.295 temperature=53.378 | | Etotal =-29418.294 grad(E)=11.834 E(BOND)=1305.882 E(ANGL)=656.009 | | E(DIHE)=3948.026 E(IMPR)=180.982 E(VDW )=2457.965 E(ELEC)=-38030.524 | | E(HARM)=0.000 E(CDIH)=12.539 E(NCS )=0.000 E(NOE )=50.826 | | 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)=212.985 E(kin)=47.253 temperature=1.890 | | Etotal =175.977 grad(E)=0.532 E(BOND)=35.493 E(ANGL)=30.278 | | E(DIHE)=6.639 E(IMPR)=8.400 E(VDW )=33.200 E(ELEC)=138.012 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=1.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1125251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28413.525 E(kin)=1256.233 temperature=50.256 | | Etotal =-29669.757 grad(E)=11.044 E(BOND)=1312.596 E(ANGL)=604.301 | | E(DIHE)=3942.941 E(IMPR)=173.396 E(VDW )=2617.625 E(ELEC)=-38383.877 | | E(HARM)=0.000 E(CDIH)=11.407 E(NCS )=0.000 E(NOE )=51.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28380.152 E(kin)=1258.219 temperature=50.335 | | Etotal =-29638.371 grad(E)=11.218 E(BOND)=1282.003 E(ANGL)=619.056 | | E(DIHE)=3946.907 E(IMPR)=171.781 E(VDW )=2575.313 E(ELEC)=-38295.333 | | E(HARM)=0.000 E(CDIH)=12.510 E(NCS )=0.000 E(NOE )=49.391 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.446 E(kin)=13.512 temperature=0.541 | | Etotal =20.131 grad(E)=0.176 E(BOND)=24.815 E(ANGL)=10.101 | | E(DIHE)=3.424 E(IMPR)=4.361 E(VDW )=39.411 E(ELEC)=53.430 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=0.814 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-28232.076 E(kin)=1296.257 temperature=51.857 | | Etotal =-29528.333 grad(E)=11.526 E(BOND)=1293.943 E(ANGL)=637.532 | | E(DIHE)=3947.467 E(IMPR)=176.382 E(VDW )=2516.639 E(ELEC)=-38162.928 | | E(HARM)=0.000 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=50.109 | | E(COUP)=0.000 E(CARB)=0.000 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)=211.526 E(kin)=51.523 temperature=2.061 | | Etotal =166.719 grad(E)=0.502 E(BOND)=32.868 E(ANGL)=29.168 | | E(DIHE)=5.311 E(IMPR)=8.121 E(VDW )=69.068 E(ELEC)=168.766 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=1.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1126452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28407.801 E(kin)=1262.615 temperature=50.511 | | Etotal =-29670.416 grad(E)=10.987 E(BOND)=1300.795 E(ANGL)=606.742 | | E(DIHE)=3944.870 E(IMPR)=168.901 E(VDW )=2560.834 E(ELEC)=-38310.516 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=45.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28414.788 E(kin)=1249.223 temperature=49.975 | | Etotal =-29664.011 grad(E)=11.140 E(BOND)=1280.217 E(ANGL)=616.432 | | E(DIHE)=3941.284 E(IMPR)=172.765 E(VDW )=2582.770 E(ELEC)=-38318.118 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=48.285 | | 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)=2.451 E(kin)=9.776 temperature=0.391 | | Etotal =10.086 grad(E)=0.125 E(BOND)=22.933 E(ANGL)=8.318 | | E(DIHE)=2.368 E(IMPR)=3.805 E(VDW )=27.703 E(ELEC)=38.515 | | E(HARM)=0.000 E(CDIH)=1.113 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28292.980 E(kin)=1280.579 temperature=51.230 | | Etotal =-29573.559 grad(E)=11.398 E(BOND)=1289.367 E(ANGL)=630.499 | | E(DIHE)=3945.406 E(IMPR)=175.176 E(VDW )=2538.683 E(ELEC)=-38214.658 | | E(HARM)=0.000 E(CDIH)=12.468 E(NCS )=0.000 E(NOE )=49.501 | | 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 150 steps ----------------------- | E(kin)+E(total)=193.001 E(kin)=47.887 temperature=1.916 | | Etotal =150.515 grad(E)=0.454 E(BOND)=30.617 E(ANGL)=26.252 | | E(DIHE)=5.401 E(IMPR)=7.190 E(VDW )=66.392 E(ELEC)=157.589 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=2.368 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1127403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28363.510 E(kin)=1239.502 temperature=49.586 | | Etotal =-29603.012 grad(E)=11.287 E(BOND)=1306.563 E(ANGL)=643.790 | | E(DIHE)=3941.303 E(IMPR)=174.449 E(VDW )=2548.271 E(ELEC)=-38274.317 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=44.634 | | 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)=-28389.258 E(kin)=1244.146 temperature=49.772 | | Etotal =-29633.404 grad(E)=11.193 E(BOND)=1278.336 E(ANGL)=619.552 | | E(DIHE)=3943.874 E(IMPR)=172.928 E(VDW )=2539.795 E(ELEC)=-38249.126 | | E(HARM)=0.000 E(CDIH)=12.689 E(NCS )=0.000 E(NOE )=48.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.113 E(kin)=4.961 temperature=0.198 | | Etotal =15.372 grad(E)=0.066 E(BOND)=19.374 E(ANGL)=8.903 | | E(DIHE)=3.114 E(IMPR)=4.910 E(VDW )=17.738 E(ELEC)=31.840 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=2.462 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-28317.049 E(kin)=1271.471 temperature=50.865 | | Etotal =-29588.520 grad(E)=11.346 E(BOND)=1286.610 E(ANGL)=627.762 | | E(DIHE)=3945.023 E(IMPR)=174.614 E(VDW )=2538.961 E(ELEC)=-38223.275 | | E(HARM)=0.000 E(CDIH)=12.523 E(NCS )=0.000 E(NOE )=49.263 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.389 E(kin)=44.440 temperature=1.778 | | Etotal =133.123 grad(E)=0.405 E(BOND)=28.630 E(ANGL)=23.647 | | E(DIHE)=4.974 E(IMPR)=6.764 E(VDW )=58.179 E(ELEC)=138.210 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=2.427 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 velocity [A/ps] : -0.00265 0.00043 0.01251 ang. mom. [amu A/ps] : 25586.25654 112815.59024 158098.10680 kin. ener. [Kcal/mol] : 0.08201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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)=-28977.920 E(kin)=625.092 temperature=25.007 | | Etotal =-29603.012 grad(E)=11.287 E(BOND)=1306.563 E(ANGL)=643.790 | | E(DIHE)=3941.303 E(IMPR)=174.449 E(VDW )=2548.271 E(ELEC)=-38274.317 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=44.634 | | 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 1129810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29662.552 E(kin)=658.340 temperature=26.337 | | Etotal =-30320.892 grad(E)=7.744 E(BOND)=1149.744 E(ANGL)=489.356 | | E(DIHE)=3935.853 E(IMPR)=137.776 E(VDW )=2558.906 E(ELEC)=-38648.273 | | E(HARM)=0.000 E(CDIH)=11.791 E(NCS )=0.000 E(NOE )=43.954 | | 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)=-29415.278 E(kin)=708.474 temperature=28.342 | | Etotal =-30123.751 grad(E)=8.548 E(BOND)=1153.126 E(ANGL)=514.323 | | E(DIHE)=3937.490 E(IMPR)=149.473 E(VDW )=2520.299 E(ELEC)=-38456.527 | | E(HARM)=0.000 E(CDIH)=12.050 E(NCS )=0.000 E(NOE )=46.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.057 E(kin)=47.442 temperature=1.898 | | Etotal =169.747 grad(E)=0.702 E(BOND)=32.055 E(ANGL)=31.838 | | E(DIHE)=2.765 E(IMPR)=7.671 E(VDW )=20.151 E(ELEC)=121.994 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=3.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1130757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29747.964 E(kin)=627.341 temperature=25.097 | | Etotal =-30375.305 grad(E)=7.474 E(BOND)=1150.530 E(ANGL)=462.352 | | E(DIHE)=3935.732 E(IMPR)=141.334 E(VDW )=2706.960 E(ELEC)=-38831.101 | | E(HARM)=0.000 E(CDIH)=10.437 E(NCS )=0.000 E(NOE )=48.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29713.697 E(kin)=634.484 temperature=25.383 | | Etotal =-30348.181 grad(E)=7.698 E(BOND)=1127.412 E(ANGL)=480.565 | | E(DIHE)=3936.175 E(IMPR)=139.841 E(VDW )=2644.357 E(ELEC)=-38733.292 | | E(HARM)=0.000 E(CDIH)=11.534 E(NCS )=0.000 E(NOE )=45.228 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.442 E(kin)=12.084 temperature=0.483 | | Etotal =22.746 grad(E)=0.238 E(BOND)=22.000 E(ANGL)=8.645 | | E(DIHE)=1.818 E(IMPR)=2.436 E(VDW )=44.912 E(ELEC)=70.687 | | E(HARM)=0.000 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.960 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29564.487 E(kin)=671.479 temperature=26.863 | | Etotal =-30235.966 grad(E)=8.123 E(BOND)=1140.269 E(ANGL)=497.444 | | E(DIHE)=3936.832 E(IMPR)=144.657 E(VDW )=2582.328 E(ELEC)=-38594.910 | | E(HARM)=0.000 E(CDIH)=11.792 E(NCS )=0.000 E(NOE )=45.621 | | 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 100 steps ----------------------- | E(kin)+E(total)=210.141 E(kin)=50.665 temperature=2.027 | | Etotal =165.099 grad(E)=0.675 E(BOND)=30.349 E(ANGL)=28.794 | | E(DIHE)=2.431 E(IMPR)=7.455 E(VDW )=71.127 E(ELEC)=170.556 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=2.941 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1131267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29734.015 E(kin)=634.661 temperature=25.390 | | Etotal =-30368.676 grad(E)=7.445 E(BOND)=1131.536 E(ANGL)=473.381 | | E(DIHE)=3943.939 E(IMPR)=141.890 E(VDW )=2644.873 E(ELEC)=-38759.191 | | E(HARM)=0.000 E(CDIH)=10.269 E(NCS )=0.000 E(NOE )=44.628 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-29745.485 E(kin)=623.369 temperature=24.938 | | Etotal =-30368.854 grad(E)=7.607 E(BOND)=1126.924 E(ANGL)=480.265 | | E(DIHE)=3938.166 E(IMPR)=139.460 E(VDW )=2685.599 E(ELEC)=-38796.627 | | E(HARM)=0.000 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=45.474 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.512 E(kin)=8.366 temperature=0.335 | | Etotal =10.001 grad(E)=0.137 E(BOND)=19.132 E(ANGL)=5.127 | | E(DIHE)=3.120 E(IMPR)=1.817 E(VDW )=19.917 E(ELEC)=25.356 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=1.562 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-29624.820 E(kin)=655.442 temperature=26.221 | | Etotal =-30280.262 grad(E)=7.951 E(BOND)=1135.821 E(ANGL)=491.718 | | E(DIHE)=3937.277 E(IMPR)=142.925 E(VDW )=2616.752 E(ELEC)=-38662.149 | | E(HARM)=0.000 E(CDIH)=11.823 E(NCS )=0.000 E(NOE )=45.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.641 E(kin)=47.424 temperature=1.897 | | Etotal =148.760 grad(E)=0.607 E(BOND)=27.850 E(ANGL)=25.042 | | E(DIHE)=2.753 E(IMPR)=6.645 E(VDW )=76.648 E(ELEC)=169.261 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=2.566 | | 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 1132064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29686.149 E(kin)=610.147 temperature=24.409 | | Etotal =-30296.295 grad(E)=8.000 E(BOND)=1154.502 E(ANGL)=501.020 | | E(DIHE)=3943.426 E(IMPR)=147.064 E(VDW )=2626.183 E(ELEC)=-38723.832 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=45.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29714.564 E(kin)=618.852 temperature=24.757 | | Etotal =-30333.415 grad(E)=7.707 E(BOND)=1123.786 E(ANGL)=485.320 | | E(DIHE)=3942.754 E(IMPR)=140.037 E(VDW )=2612.725 E(ELEC)=-38694.318 | | E(HARM)=0.000 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=45.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.226 E(kin)=5.540 temperature=0.222 | | Etotal =16.887 grad(E)=0.089 E(BOND)=19.377 E(ANGL)=5.965 | | E(DIHE)=2.599 E(IMPR)=4.014 E(VDW )=16.320 E(ELEC)=32.297 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=0.791 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-29647.256 E(kin)=646.295 temperature=25.855 | | Etotal =-30293.550 grad(E)=7.890 E(BOND)=1132.812 E(ANGL)=490.118 | | E(DIHE)=3938.646 E(IMPR)=142.203 E(VDW )=2615.745 E(ELEC)=-38670.191 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=45.579 | | 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 200 steps ----------------------- | E(kin)+E(total)=170.603 E(kin)=44.107 temperature=1.765 | | Etotal =131.142 grad(E)=0.538 E(BOND)=26.509 E(ANGL)=22.065 | | E(DIHE)=3.605 E(IMPR)=6.222 E(VDW )=66.902 E(ELEC)=148.128 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=2.257 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20965 -4.04824 -12.70902 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= 25158 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-30296.295 grad(E)=8.000 E(BOND)=1154.502 E(ANGL)=501.020 | | E(DIHE)=3943.426 E(IMPR)=147.064 E(VDW )=2626.183 E(ELEC)=-38723.832 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=45.368 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-30304.209 grad(E)=7.828 E(BOND)=1150.593 E(ANGL)=497.654 | | E(DIHE)=3943.378 E(IMPR)=146.300 E(VDW )=2626.074 E(ELEC)=-38723.549 | | E(HARM)=0.000 E(CDIH)=9.978 E(NCS )=0.000 E(NOE )=45.363 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-30367.649 grad(E)=6.362 E(BOND)=1118.328 E(ANGL)=470.802 | | E(DIHE)=3942.980 E(IMPR)=140.742 E(VDW )=2625.150 E(ELEC)=-38721.006 | | E(HARM)=0.000 E(CDIH)=10.034 E(NCS )=0.000 E(NOE )=45.322 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-30481.386 grad(E)=4.950 E(BOND)=1041.404 E(ANGL)=425.387 | | E(DIHE)=3941.965 E(IMPR)=142.296 E(VDW )=2622.378 E(ELEC)=-38710.754 | | E(HARM)=0.000 E(CDIH)=10.749 E(NCS )=0.000 E(NOE )=45.189 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-30497.151 grad(E)=8.300 E(BOND)=1003.480 E(ANGL)=418.504 | | E(DIHE)=3941.670 E(IMPR)=170.111 E(VDW )=2618.743 E(ELEC)=-38705.395 | | E(HARM)=0.000 E(CDIH)=10.738 E(NCS )=0.000 E(NOE )=44.998 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-30521.239 grad(E)=4.145 E(BOND)=1015.617 E(ANGL)=419.906 | | E(DIHE)=3941.756 E(IMPR)=133.180 E(VDW )=2620.239 E(ELEC)=-38707.737 | | E(HARM)=0.000 E(CDIH)=10.723 E(NCS )=0.000 E(NOE )=45.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-30562.890 grad(E)=2.560 E(BOND)=994.724 E(ANGL)=409.585 | | E(DIHE)=3941.815 E(IMPR)=125.361 E(VDW )=2617.227 E(ELEC)=-38707.041 | | E(HARM)=0.000 E(CDIH)=10.544 E(NCS )=0.000 E(NOE )=44.894 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-30576.058 grad(E)=3.054 E(BOND)=987.020 E(ANGL)=404.574 | | E(DIHE)=3941.984 E(IMPR)=126.937 E(VDW )=2614.592 E(ELEC)=-38706.392 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=44.736 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-30586.949 grad(E)=4.610 E(BOND)=982.257 E(ANGL)=398.167 | | E(DIHE)=3942.003 E(IMPR)=134.426 E(VDW )=2609.393 E(ELEC)=-38708.223 | | E(HARM)=0.000 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=44.304 | | E(COUP)=0.000 E(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 =-30594.268 grad(E)=2.562 E(BOND)=982.500 E(ANGL)=399.584 | | E(DIHE)=3941.952 E(IMPR)=122.777 E(VDW )=2611.348 E(ELEC)=-38707.509 | | E(HARM)=0.000 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=44.466 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-30612.155 grad(E)=1.946 E(BOND)=977.334 E(ANGL)=394.690 | | E(DIHE)=3941.765 E(IMPR)=120.463 E(VDW )=2607.770 E(ELEC)=-38709.219 | | E(HARM)=0.000 E(CDIH)=10.859 E(NCS )=0.000 E(NOE )=44.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-30615.494 grad(E)=2.750 E(BOND)=975.988 E(ANGL)=392.681 | | E(DIHE)=3941.695 E(IMPR)=123.872 E(VDW )=2605.511 E(ELEC)=-38710.341 | | E(HARM)=0.000 E(CDIH)=11.091 E(NCS )=0.000 E(NOE )=44.008 | | E(COUP)=0.000 E(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 =-30640.114 grad(E)=2.267 E(BOND)=972.395 E(ANGL)=387.381 | | E(DIHE)=3941.558 E(IMPR)=119.565 E(VDW )=2598.239 E(ELEC)=-38714.019 | | E(HARM)=0.000 E(CDIH)=11.107 E(NCS )=0.000 E(NOE )=43.660 | | E(COUP)=0.000 E(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 =-30640.758 grad(E)=2.647 E(BOND)=972.783 E(ANGL)=387.033 | | E(DIHE)=3941.555 E(IMPR)=120.926 E(VDW )=2596.938 E(ELEC)=-38714.711 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=43.602 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-30655.909 grad(E)=3.392 E(BOND)=972.565 E(ANGL)=383.703 | | E(DIHE)=3941.481 E(IMPR)=124.705 E(VDW )=2588.801 E(ELEC)=-38721.314 | | E(HARM)=0.000 E(CDIH)=10.696 E(NCS )=0.000 E(NOE )=43.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-30658.058 grad(E)=2.412 E(BOND)=971.496 E(ANGL)=383.814 | | E(DIHE)=3941.477 E(IMPR)=119.709 E(VDW )=2590.811 E(ELEC)=-38719.607 | | E(HARM)=0.000 E(CDIH)=10.760 E(NCS )=0.000 E(NOE )=43.481 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-30678.618 grad(E)=1.755 E(BOND)=971.098 E(ANGL)=380.042 | | E(DIHE)=3941.151 E(IMPR)=116.604 E(VDW )=2585.581 E(ELEC)=-38727.174 | | E(HARM)=0.000 E(CDIH)=10.638 E(NCS )=0.000 E(NOE )=43.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-30683.322 grad(E)=2.485 E(BOND)=974.385 E(ANGL)=379.266 | | E(DIHE)=3940.983 E(IMPR)=118.906 E(VDW )=2581.968 E(ELEC)=-38732.876 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=43.441 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-30708.674 grad(E)=2.981 E(BOND)=977.012 E(ANGL)=375.472 | | E(DIHE)=3940.689 E(IMPR)=121.685 E(VDW )=2574.022 E(ELEC)=-38751.913 | | E(HARM)=0.000 E(CDIH)=10.883 E(NCS )=0.000 E(NOE )=43.476 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-30708.674 grad(E)=2.991 E(BOND)=977.043 E(ANGL)=375.476 | | E(DIHE)=3940.688 E(IMPR)=121.735 E(VDW )=2573.999 E(ELEC)=-38751.976 | | E(HARM)=0.000 E(CDIH)=10.885 E(NCS )=0.000 E(NOE )=43.477 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-30719.022 grad(E)=4.168 E(BOND)=984.876 E(ANGL)=377.251 | | E(DIHE)=3941.021 E(IMPR)=127.748 E(VDW )=2567.209 E(ELEC)=-38771.650 | | E(HARM)=0.000 E(CDIH)=10.971 E(NCS )=0.000 E(NOE )=43.551 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-30724.602 grad(E)=2.371 E(BOND)=980.258 E(ANGL)=375.615 | | E(DIHE)=3940.868 E(IMPR)=119.093 E(VDW )=2569.490 E(ELEC)=-38764.359 | | E(HARM)=0.000 E(CDIH)=10.924 E(NCS )=0.000 E(NOE )=43.509 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-30739.145 grad(E)=1.474 E(BOND)=980.386 E(ANGL)=374.129 | | E(DIHE)=3940.899 E(IMPR)=115.710 E(VDW )=2566.753 E(ELEC)=-38771.106 | | E(HARM)=0.000 E(CDIH)=10.591 E(NCS )=0.000 E(NOE )=43.493 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-30742.897 grad(E)=1.846 E(BOND)=983.422 E(ANGL)=374.189 | | E(DIHE)=3940.966 E(IMPR)=116.504 E(VDW )=2564.773 E(ELEC)=-38776.666 | | E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=43.493 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-30751.641 grad(E)=2.315 E(BOND)=984.624 E(ANGL)=372.507 | | E(DIHE)=3940.059 E(IMPR)=117.070 E(VDW )=2562.292 E(ELEC)=-38782.009 | | E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=43.452 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-30752.050 grad(E)=1.883 E(BOND)=984.015 E(ANGL)=372.553 | | E(DIHE)=3940.208 E(IMPR)=115.741 E(VDW )=2562.687 E(ELEC)=-38781.081 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=43.457 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-30761.483 grad(E)=1.807 E(BOND)=983.377 E(ANGL)=370.693 | | E(DIHE)=3939.543 E(IMPR)=115.168 E(VDW )=2560.672 E(ELEC)=-38784.839 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=43.417 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-30761.492 grad(E)=1.863 E(BOND)=983.414 E(ANGL)=370.671 | | E(DIHE)=3939.523 E(IMPR)=115.333 E(VDW )=2560.615 E(ELEC)=-38784.957 | | E(HARM)=0.000 E(CDIH)=10.492 E(NCS )=0.000 E(NOE )=43.416 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-30774.368 grad(E)=1.407 E(BOND)=980.444 E(ANGL)=369.183 | | E(DIHE)=3939.225 E(IMPR)=113.104 E(VDW )=2559.139 E(ELEC)=-38789.344 | | E(HARM)=0.000 E(CDIH)=10.506 E(NCS )=0.000 E(NOE )=43.376 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-30776.720 grad(E)=1.979 E(BOND)=980.119 E(ANGL)=369.442 | | E(DIHE)=3939.070 E(IMPR)=114.485 E(VDW )=2558.416 E(ELEC)=-38792.166 | | E(HARM)=0.000 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=43.363 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-30785.496 grad(E)=2.767 E(BOND)=977.386 E(ANGL)=370.772 | | E(DIHE)=3938.645 E(IMPR)=117.619 E(VDW )=2557.956 E(ELEC)=-38801.176 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=43.285 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-30787.416 grad(E)=1.852 E(BOND)=977.279 E(ANGL)=369.819 | | E(DIHE)=3938.755 E(IMPR)=113.829 E(VDW )=2557.963 E(ELEC)=-38798.507 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=43.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-30797.076 grad(E)=1.329 E(BOND)=975.848 E(ANGL)=370.342 | | E(DIHE)=3938.589 E(IMPR)=111.658 E(VDW )=2558.021 E(ELEC)=-38804.526 | | E(HARM)=0.000 E(CDIH)=9.765 E(NCS )=0.000 E(NOE )=43.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-30797.085 grad(E)=1.370 E(BOND)=975.891 E(ANGL)=370.406 | | E(DIHE)=3938.585 E(IMPR)=111.739 E(VDW )=2558.031 E(ELEC)=-38804.718 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=43.226 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-30804.193 grad(E)=1.119 E(BOND)=974.335 E(ANGL)=369.288 | | E(DIHE)=3937.917 E(IMPR)=111.151 E(VDW )=2558.254 E(ELEC)=-38808.190 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=43.227 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-30805.144 grad(E)=1.546 E(BOND)=974.237 E(ANGL)=369.232 | | E(DIHE)=3937.591 E(IMPR)=112.204 E(VDW )=2558.439 E(ELEC)=-38809.998 | | E(HARM)=0.000 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=43.233 | | 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= 0.0003 ----------------------- | Etotal =-30811.237 grad(E)=2.269 E(BOND)=973.879 E(ANGL)=368.159 | | E(DIHE)=3937.218 E(IMPR)=114.786 E(VDW )=2559.408 E(ELEC)=-38817.872 | | E(HARM)=0.000 E(CDIH)=9.953 E(NCS )=0.000 E(NOE )=43.232 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-30811.623 grad(E)=1.799 E(BOND)=973.707 E(ANGL)=368.186 | | E(DIHE)=3937.284 E(IMPR)=113.178 E(VDW )=2559.184 E(ELEC)=-38816.334 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=43.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-30820.413 grad(E)=1.155 E(BOND)=973.871 E(ANGL)=367.540 | | E(DIHE)=3937.267 E(IMPR)=111.654 E(VDW )=2560.393 E(ELEC)=-38824.158 | | E(HARM)=0.000 E(CDIH)=9.796 E(NCS )=0.000 E(NOE )=43.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-30821.696 grad(E)=1.494 E(BOND)=974.975 E(ANGL)=367.867 | | E(DIHE)=3937.282 E(IMPR)=112.477 E(VDW )=2561.194 E(ELEC)=-38828.474 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=43.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-30828.413 grad(E)=1.865 E(BOND)=976.520 E(ANGL)=367.528 | | E(DIHE)=3936.636 E(IMPR)=114.075 E(VDW )=2562.939 E(ELEC)=-38838.998 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=43.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-30828.420 grad(E)=1.806 E(BOND)=976.431 E(ANGL)=367.514 | | E(DIHE)=3936.655 E(IMPR)=113.884 E(VDW )=2562.879 E(ELEC)=-38838.670 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=43.234 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-30835.932 grad(E)=1.264 E(BOND)=979.047 E(ANGL)=367.470 | | E(DIHE)=3935.917 E(IMPR)=113.325 E(VDW )=2564.786 E(ELEC)=-38849.398 | | E(HARM)=0.000 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=43.227 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-30836.037 grad(E)=1.410 E(BOND)=979.622 E(ANGL)=367.603 | | E(DIHE)=3935.824 E(IMPR)=113.730 E(VDW )=2565.066 E(ELEC)=-38850.815 | | E(HARM)=0.000 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=43.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-30842.624 grad(E)=0.997 E(BOND)=979.937 E(ANGL)=366.184 | | E(DIHE)=3935.755 E(IMPR)=112.990 E(VDW )=2566.398 E(ELEC)=-38856.909 | | E(HARM)=0.000 E(CDIH)=9.821 E(NCS )=0.000 E(NOE )=43.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-30843.980 grad(E)=1.379 E(BOND)=981.088 E(ANGL)=365.778 | | E(DIHE)=3935.733 E(IMPR)=114.035 E(VDW )=2567.449 E(ELEC)=-38861.175 | | E(HARM)=0.000 E(CDIH)=9.928 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-30849.558 grad(E)=1.779 E(BOND)=982.783 E(ANGL)=365.374 | | E(DIHE)=3935.753 E(IMPR)=114.696 E(VDW )=2570.168 E(ELEC)=-38871.548 | | E(HARM)=0.000 E(CDIH)=10.022 E(NCS )=0.000 E(NOE )=43.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-30849.976 grad(E)=1.378 E(BOND)=982.044 E(ANGL)=365.235 | | E(DIHE)=3935.741 E(IMPR)=113.654 E(VDW )=2569.557 E(ELEC)=-38869.391 | | E(HARM)=0.000 E(CDIH)=9.994 E(NCS )=0.000 E(NOE )=43.190 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-30854.549 grad(E)=1.533 E(BOND)=983.237 E(ANGL)=366.062 | | E(DIHE)=3934.953 E(IMPR)=114.198 E(VDW )=2572.064 E(ELEC)=-38878.224 | | E(HARM)=0.000 E(CDIH)=9.965 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-30854.821 grad(E)=1.211 E(BOND)=982.778 E(ANGL)=365.758 | | E(DIHE)=3935.097 E(IMPR)=113.366 E(VDW )=2571.558 E(ELEC)=-38876.537 | | E(HARM)=0.000 E(CDIH)=9.965 E(NCS )=0.000 E(NOE )=43.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-30859.712 grad(E)=1.001 E(BOND)=982.475 E(ANGL)=366.045 | | E(DIHE)=3934.852 E(IMPR)=112.661 E(VDW )=2573.326 E(ELEC)=-38882.223 | | E(HARM)=0.000 E(CDIH)=9.982 E(NCS )=0.000 E(NOE )=43.170 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-30860.221 grad(E)=1.342 E(BOND)=982.775 E(ANGL)=366.456 | | E(DIHE)=3934.756 E(IMPR)=113.206 E(VDW )=2574.154 E(ELEC)=-38884.734 | | E(HARM)=0.000 E(CDIH)=10.003 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-30864.758 grad(E)=1.543 E(BOND)=981.926 E(ANGL)=366.805 | | E(DIHE)=3934.998 E(IMPR)=113.298 E(VDW )=2576.826 E(ELEC)=-38891.756 | | E(HARM)=0.000 E(CDIH)=9.987 E(NCS )=0.000 E(NOE )=43.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-30864.877 grad(E)=1.318 E(BOND)=981.911 E(ANGL)=366.665 | | E(DIHE)=3934.961 E(IMPR)=112.792 E(VDW )=2576.440 E(ELEC)=-38890.790 | | E(HARM)=0.000 E(CDIH)=9.988 E(NCS )=0.000 E(NOE )=43.156 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-30870.583 grad(E)=0.880 E(BOND)=979.347 E(ANGL)=365.607 | | E(DIHE)=3935.005 E(IMPR)=111.966 E(VDW )=2578.616 E(ELEC)=-38894.294 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=43.195 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-30871.009 grad(E)=1.099 E(BOND)=978.919 E(ANGL)=365.582 | | E(DIHE)=3935.035 E(IMPR)=112.343 E(VDW )=2579.449 E(ELEC)=-38895.541 | | E(HARM)=0.000 E(CDIH)=9.992 E(NCS )=0.000 E(NOE )=43.213 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-30874.462 grad(E)=1.472 E(BOND)=976.820 E(ANGL)=364.497 | | E(DIHE)=3934.779 E(IMPR)=113.624 E(VDW )=2581.803 E(ELEC)=-38899.161 | | E(HARM)=0.000 E(CDIH)=9.938 E(NCS )=0.000 E(NOE )=43.238 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-30874.586 grad(E)=1.230 E(BOND)=977.010 E(ANGL)=364.577 | | E(DIHE)=3934.815 E(IMPR)=113.013 E(VDW )=2581.421 E(ELEC)=-38898.595 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=43.233 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-30877.547 grad(E)=1.172 E(BOND)=976.334 E(ANGL)=364.111 | | E(DIHE)=3934.771 E(IMPR)=113.301 E(VDW )=2583.396 E(ELEC)=-38902.694 | | E(HARM)=0.000 E(CDIH)=10.018 E(NCS )=0.000 E(NOE )=43.215 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-30877.637 grad(E)=0.983 E(BOND)=976.320 E(ANGL)=364.113 | | E(DIHE)=3934.776 E(IMPR)=112.933 E(VDW )=2583.097 E(ELEC)=-38902.094 | | E(HARM)=0.000 E(CDIH)=10.001 E(NCS )=0.000 E(NOE )=43.217 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-30880.559 grad(E)=0.697 E(BOND)=976.503 E(ANGL)=364.011 | | E(DIHE)=3934.967 E(IMPR)=112.246 E(VDW )=2584.157 E(ELEC)=-38905.671 | | E(HARM)=0.000 E(CDIH)=10.057 E(NCS )=0.000 E(NOE )=43.172 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-30881.546 grad(E)=0.986 E(BOND)=977.215 E(ANGL)=364.259 | | E(DIHE)=3935.179 E(IMPR)=112.547 E(VDW )=2585.275 E(ELEC)=-38909.279 | | E(HARM)=0.000 E(CDIH)=10.128 E(NCS )=0.000 E(NOE )=43.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-30885.612 grad(E)=1.138 E(BOND)=978.410 E(ANGL)=364.328 | | E(DIHE)=3935.019 E(IMPR)=112.766 E(VDW )=2587.686 E(ELEC)=-38917.046 | | E(HARM)=0.000 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=43.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-30885.619 grad(E)=1.185 E(BOND)=978.501 E(ANGL)=364.358 | | E(DIHE)=3935.014 E(IMPR)=112.862 E(VDW )=2587.791 E(ELEC)=-38917.371 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=43.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-30888.724 grad(E)=1.361 E(BOND)=979.497 E(ANGL)=363.858 | | E(DIHE)=3934.884 E(IMPR)=113.320 E(VDW )=2590.710 E(ELEC)=-38924.091 | | E(HARM)=0.000 E(CDIH)=10.131 E(NCS )=0.000 E(NOE )=42.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-30888.909 grad(E)=1.075 E(BOND)=979.176 E(ANGL)=363.850 | | E(DIHE)=3934.904 E(IMPR)=112.713 E(VDW )=2590.132 E(ELEC)=-38922.804 | | E(HARM)=0.000 E(CDIH)=10.137 E(NCS )=0.000 E(NOE )=42.981 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-30892.155 grad(E)=0.876 E(BOND)=979.537 E(ANGL)=363.034 | | E(DIHE)=3935.037 E(IMPR)=112.160 E(VDW )=2592.242 E(ELEC)=-38927.150 | | E(HARM)=0.000 E(CDIH)=10.082 E(NCS )=0.000 E(NOE )=42.903 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-30892.298 grad(E)=1.066 E(BOND)=979.809 E(ANGL)=362.938 | | E(DIHE)=3935.076 E(IMPR)=112.380 E(VDW )=2592.806 E(ELEC)=-38928.270 | | E(HARM)=0.000 E(CDIH)=10.081 E(NCS )=0.000 E(NOE )=42.884 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-30894.714 grad(E)=1.269 E(BOND)=981.189 E(ANGL)=362.507 | | E(DIHE)=3935.230 E(IMPR)=112.432 E(VDW )=2595.578 E(ELEC)=-38934.550 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=42.798 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-30894.917 grad(E)=0.965 E(BOND)=980.756 E(ANGL)=362.526 | | E(DIHE)=3935.194 E(IMPR)=111.925 E(VDW )=2594.959 E(ELEC)=-38933.185 | | E(HARM)=0.000 E(CDIH)=10.094 E(NCS )=0.000 E(NOE )=42.816 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-30897.993 grad(E)=0.667 E(BOND)=981.793 E(ANGL)=362.549 | | E(DIHE)=3935.091 E(IMPR)=111.327 E(VDW )=2596.786 E(ELEC)=-38938.394 | | E(HARM)=0.000 E(CDIH)=10.082 E(NCS )=0.000 E(NOE )=42.772 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-30898.716 grad(E)=0.917 E(BOND)=983.145 E(ANGL)=362.890 | | E(DIHE)=3935.026 E(IMPR)=111.536 E(VDW )=2598.254 E(ELEC)=-38942.416 | | E(HARM)=0.000 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=42.742 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-30901.457 grad(E)=1.308 E(BOND)=984.051 E(ANGL)=363.646 | | E(DIHE)=3934.813 E(IMPR)=112.331 E(VDW )=2601.646 E(ELEC)=-38950.625 | | E(HARM)=0.000 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=42.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-30901.572 grad(E)=1.079 E(BOND)=983.779 E(ANGL)=363.440 | | E(DIHE)=3934.844 E(IMPR)=111.856 E(VDW )=2601.066 E(ELEC)=-38949.260 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=42.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-30904.251 grad(E)=0.898 E(BOND)=983.559 E(ANGL)=363.856 | | E(DIHE)=3934.785 E(IMPR)=111.546 E(VDW )=2604.025 E(ELEC)=-38954.673 | | E(HARM)=0.000 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=42.652 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-30904.261 grad(E)=0.843 E(BOND)=983.535 E(ANGL)=363.806 | | E(DIHE)=3934.787 E(IMPR)=111.469 E(VDW )=2603.849 E(ELEC)=-38954.359 | | E(HARM)=0.000 E(CDIH)=9.998 E(NCS )=0.000 E(NOE )=42.654 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-30906.673 grad(E)=0.597 E(BOND)=982.445 E(ANGL)=363.342 | | E(DIHE)=3934.780 E(IMPR)=111.043 E(VDW )=2605.546 E(ELEC)=-38956.513 | | E(HARM)=0.000 E(CDIH)=10.014 E(NCS )=0.000 E(NOE )=42.669 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-30907.377 grad(E)=0.843 E(BOND)=981.891 E(ANGL)=363.236 | | E(DIHE)=3934.794 E(IMPR)=111.305 E(VDW )=2607.128 E(ELEC)=-38958.456 | | E(HARM)=0.000 E(CDIH)=10.042 E(NCS )=0.000 E(NOE )=42.685 | | 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= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-30909.192 grad(E)=1.422 E(BOND)=980.913 E(ANGL)=362.807 | | E(DIHE)=3934.535 E(IMPR)=112.420 E(VDW )=2610.873 E(ELEC)=-38963.605 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=42.750 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-30909.575 grad(E)=0.973 E(BOND)=981.016 E(ANGL)=362.804 | | E(DIHE)=3934.605 E(IMPR)=111.524 E(VDW )=2609.751 E(ELEC)=-38962.093 | | E(HARM)=0.000 E(CDIH)=10.089 E(NCS )=0.000 E(NOE )=42.730 | | E(COUP)=0.000 E(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 =-30911.595 grad(E)=0.873 E(BOND)=980.666 E(ANGL)=362.660 | | E(DIHE)=3934.408 E(IMPR)=111.690 E(VDW )=2612.522 E(ELEC)=-38966.480 | | E(HARM)=0.000 E(CDIH)=10.145 E(NCS )=0.000 E(NOE )=42.793 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-30911.608 grad(E)=0.804 E(BOND)=980.660 E(ANGL)=362.649 | | E(DIHE)=3934.422 E(IMPR)=111.574 E(VDW )=2612.311 E(ELEC)=-38966.153 | | E(HARM)=0.000 E(CDIH)=10.140 E(NCS )=0.000 E(NOE )=42.788 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-30913.570 grad(E)=0.601 E(BOND)=980.525 E(ANGL)=362.697 | | E(DIHE)=3934.440 E(IMPR)=111.328 E(VDW )=2614.038 E(ELEC)=-38969.612 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=42.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-30913.978 grad(E)=0.854 E(BOND)=980.689 E(ANGL)=362.912 | | E(DIHE)=3934.463 E(IMPR)=111.643 E(VDW )=2615.289 E(ELEC)=-38972.063 | | E(HARM)=0.000 E(CDIH)=10.214 E(NCS )=0.000 E(NOE )=42.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-30915.588 grad(E)=1.160 E(BOND)=981.101 E(ANGL)=362.976 | | E(DIHE)=3934.536 E(IMPR)=112.169 E(VDW )=2618.400 E(ELEC)=-38977.974 | | E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=42.940 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-30915.772 grad(E)=0.853 E(BOND)=980.898 E(ANGL)=362.899 | | E(DIHE)=3934.515 E(IMPR)=111.649 E(VDW )=2617.633 E(ELEC)=-38976.541 | | E(HARM)=0.000 E(CDIH)=10.251 E(NCS )=0.000 E(NOE )=42.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-30918.085 grad(E)=0.635 E(BOND)=981.004 E(ANGL)=362.401 | | E(DIHE)=3934.503 E(IMPR)=111.279 E(VDW )=2620.180 E(ELEC)=-38980.649 | | E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=42.941 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-30918.297 grad(E)=0.823 E(BOND)=981.255 E(ANGL)=362.338 | | E(DIHE)=3934.506 E(IMPR)=111.466 E(VDW )=2621.238 E(ELEC)=-38982.316 | | E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=42.950 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-30920.265 grad(E)=1.038 E(BOND)=982.106 E(ANGL)=362.106 | | E(DIHE)=3934.392 E(IMPR)=111.681 E(VDW )=2624.855 E(ELEC)=-38988.542 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=42.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-30920.316 grad(E)=0.888 E(BOND)=981.931 E(ANGL)=362.097 | | E(DIHE)=3934.405 E(IMPR)=111.443 E(VDW )=2624.350 E(ELEC)=-38987.688 | | E(HARM)=0.000 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=42.953 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-30922.598 grad(E)=0.651 E(BOND)=983.109 E(ANGL)=362.129 | | E(DIHE)=3934.100 E(IMPR)=111.100 E(VDW )=2627.776 E(ELEC)=-38993.929 | | E(HARM)=0.000 E(CDIH)=10.154 E(NCS )=0.000 E(NOE )=42.963 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-30922.638 grad(E)=0.736 E(BOND)=983.363 E(ANGL)=362.186 | | E(DIHE)=3934.057 E(IMPR)=111.202 E(VDW )=2628.297 E(ELEC)=-38994.860 | | E(HARM)=0.000 E(CDIH)=10.152 E(NCS )=0.000 E(NOE )=42.966 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-30924.725 grad(E)=0.553 E(BOND)=984.544 E(ANGL)=362.035 | | E(DIHE)=3934.055 E(IMPR)=110.880 E(VDW )=2631.093 E(ELEC)=-39000.487 | | E(HARM)=0.000 E(CDIH)=10.179 E(NCS )=0.000 E(NOE )=42.976 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-30924.953 grad(E)=0.731 E(BOND)=985.300 E(ANGL)=362.104 | | E(DIHE)=3934.065 E(IMPR)=111.051 E(VDW )=2632.390 E(ELEC)=-39003.049 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=42.982 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-30926.345 grad(E)=1.224 E(BOND)=986.231 E(ANGL)=361.244 | | E(DIHE)=3933.916 E(IMPR)=111.916 E(VDW )=2636.505 E(ELEC)=-39009.433 | | E(HARM)=0.000 E(CDIH)=10.309 E(NCS )=0.000 E(NOE )=42.968 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-30926.599 grad(E)=0.854 E(BOND)=985.832 E(ANGL)=361.400 | | E(DIHE)=3933.954 E(IMPR)=111.275 E(VDW )=2635.331 E(ELEC)=-39007.637 | | E(HARM)=0.000 E(CDIH)=10.276 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-30928.213 grad(E)=0.749 E(BOND)=986.003 E(ANGL)=360.773 | | E(DIHE)=3933.724 E(IMPR)=111.385 E(VDW )=2638.371 E(ELEC)=-39011.713 | | E(HARM)=0.000 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=42.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-30928.214 grad(E)=0.735 E(BOND)=985.993 E(ANGL)=360.781 | | E(DIHE)=3933.729 E(IMPR)=111.363 E(VDW )=2638.311 E(ELEC)=-39011.635 | | E(HARM)=0.000 E(CDIH)=10.291 E(NCS )=0.000 E(NOE )=42.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-30929.995 grad(E)=0.532 E(BOND)=985.407 E(ANGL)=360.491 | | E(DIHE)=3933.610 E(IMPR)=111.112 E(VDW )=2640.519 E(ELEC)=-39014.352 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=42.946 | | 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= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-30930.541 grad(E)=0.768 E(BOND)=985.175 E(ANGL)=360.443 | | E(DIHE)=3933.514 E(IMPR)=111.376 E(VDW )=2642.627 E(ELEC)=-39016.892 | | E(HARM)=0.000 E(CDIH)=10.273 E(NCS )=0.000 E(NOE )=42.943 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-30931.996 grad(E)=1.141 E(BOND)=985.245 E(ANGL)=360.873 | | E(DIHE)=3933.516 E(IMPR)=111.621 E(VDW )=2647.044 E(ELEC)=-39023.539 | | E(HARM)=0.000 E(CDIH)=10.296 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-30932.234 grad(E)=0.803 E(BOND)=985.110 E(ANGL)=360.672 | | E(DIHE)=3933.512 E(IMPR)=111.149 E(VDW )=2645.825 E(ELEC)=-39021.731 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=42.946 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-30933.993 grad(E)=0.644 E(BOND)=985.501 E(ANGL)=360.948 | | E(DIHE)=3933.275 E(IMPR)=110.875 E(VDW )=2648.971 E(ELEC)=-39026.883 | | E(HARM)=0.000 E(CDIH)=10.363 E(NCS )=0.000 E(NOE )=42.957 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-30933.995 grad(E)=0.669 E(BOND)=985.534 E(ANGL)=360.971 | | E(DIHE)=3933.265 E(IMPR)=110.900 E(VDW )=2649.100 E(ELEC)=-39027.091 | | E(HARM)=0.000 E(CDIH)=10.368 E(NCS )=0.000 E(NOE )=42.958 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-30935.430 grad(E)=0.650 E(BOND)=985.366 E(ANGL)=360.754 | | E(DIHE)=3933.088 E(IMPR)=110.909 E(VDW )=2651.348 E(ELEC)=-39030.242 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=42.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-30935.474 grad(E)=0.772 E(BOND)=985.389 E(ANGL)=360.746 | | E(DIHE)=3933.053 E(IMPR)=111.059 E(VDW )=2651.818 E(ELEC)=-39030.892 | | E(HARM)=0.000 E(CDIH)=10.378 E(NCS )=0.000 E(NOE )=42.976 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-30936.926 grad(E)=0.670 E(BOND)=985.074 E(ANGL)=360.521 | | E(DIHE)=3933.084 E(IMPR)=110.889 E(VDW )=2654.502 E(ELEC)=-39034.317 | | E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=42.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-30936.927 grad(E)=0.659 E(BOND)=985.074 E(ANGL)=360.522 | | E(DIHE)=3933.083 E(IMPR)=110.877 E(VDW )=2654.456 E(ELEC)=-39034.259 | | E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=42.987 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-30938.398 grad(E)=0.530 E(BOND)=984.554 E(ANGL)=360.380 | | E(DIHE)=3933.086 E(IMPR)=110.708 E(VDW )=2656.362 E(ELEC)=-39036.719 | | E(HARM)=0.000 E(CDIH)=10.249 E(NCS )=0.000 E(NOE )=42.980 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-30938.657 grad(E)=0.758 E(BOND)=984.412 E(ANGL)=360.414 | | E(DIHE)=3933.094 E(IMPR)=110.923 E(VDW )=2657.582 E(ELEC)=-39038.266 | | E(HARM)=0.000 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=42.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-30939.643 grad(E)=1.085 E(BOND)=984.803 E(ANGL)=360.604 | | E(DIHE)=3932.955 E(IMPR)=111.386 E(VDW )=2660.728 E(ELEC)=-39043.245 | | E(HARM)=0.000 E(CDIH)=10.163 E(NCS )=0.000 E(NOE )=42.963 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-30939.867 grad(E)=0.724 E(BOND)=984.603 E(ANGL)=360.491 | | E(DIHE)=3932.995 E(IMPR)=110.882 E(VDW )=2659.773 E(ELEC)=-39041.751 | | E(HARM)=0.000 E(CDIH)=10.173 E(NCS )=0.000 E(NOE )=42.966 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-30941.405 grad(E)=0.480 E(BOND)=985.257 E(ANGL)=360.503 | | E(DIHE)=3932.951 E(IMPR)=110.657 E(VDW )=2661.789 E(ELEC)=-39045.696 | | E(HARM)=0.000 E(CDIH)=10.186 E(NCS )=0.000 E(NOE )=42.949 | | 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= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-30941.689 grad(E)=0.637 E(BOND)=985.883 E(ANGL)=360.653 | | E(DIHE)=3932.928 E(IMPR)=110.846 E(VDW )=2663.122 E(ELEC)=-39048.261 | | E(HARM)=0.000 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=42.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-30943.314 grad(E)=0.608 E(BOND)=986.674 E(ANGL)=360.578 | | E(DIHE)=3933.087 E(IMPR)=110.795 E(VDW )=2665.650 E(ELEC)=-39053.194 | | E(HARM)=0.000 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=42.895 | | E(COUP)=0.000 E(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 =-30943.354 grad(E)=0.710 E(BOND)=986.891 E(ANGL)=360.609 | | E(DIHE)=3933.119 E(IMPR)=110.915 E(VDW )=2666.119 E(ELEC)=-39054.095 | | E(HARM)=0.000 E(CDIH)=10.202 E(NCS )=0.000 E(NOE )=42.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-30944.479 grad(E)=0.915 E(BOND)=987.196 E(ANGL)=360.179 | | E(DIHE)=3933.204 E(IMPR)=111.190 E(VDW )=2669.022 E(ELEC)=-39058.339 | | E(HARM)=0.000 E(CDIH)=10.223 E(NCS )=0.000 E(NOE )=42.848 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-30944.611 grad(E)=0.668 E(BOND)=987.047 E(ANGL)=360.228 | | E(DIHE)=3933.181 E(IMPR)=110.860 E(VDW )=2668.304 E(ELEC)=-39057.304 | | E(HARM)=0.000 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=42.857 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-30946.039 grad(E)=0.484 E(BOND)=987.033 E(ANGL)=359.811 | | E(DIHE)=3933.187 E(IMPR)=110.585 E(VDW )=2670.144 E(ELEC)=-39059.890 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=42.850 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-30946.181 grad(E)=0.626 E(BOND)=987.171 E(ANGL)=359.724 | | E(DIHE)=3933.193 E(IMPR)=110.674 E(VDW )=2670.950 E(ELEC)=-39061.001 | | E(HARM)=0.000 E(CDIH)=10.261 E(NCS )=0.000 E(NOE )=42.848 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-30947.446 grad(E)=0.788 E(BOND)=987.398 E(ANGL)=359.524 | | E(DIHE)=3933.107 E(IMPR)=110.861 E(VDW )=2673.239 E(ELEC)=-39064.773 | | E(HARM)=0.000 E(CDIH)=10.342 E(NCS )=0.000 E(NOE )=42.856 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-30947.458 grad(E)=0.718 E(BOND)=987.353 E(ANGL)=359.527 | | E(DIHE)=3933.114 E(IMPR)=110.769 E(VDW )=2673.038 E(ELEC)=-39064.447 | | E(HARM)=0.000 E(CDIH)=10.334 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-30948.968 grad(E)=0.525 E(BOND)=987.676 E(ANGL)=359.722 | | E(DIHE)=3933.098 E(IMPR)=110.520 E(VDW )=2675.092 E(ELEC)=-39068.326 | | E(HARM)=0.000 E(CDIH)=10.392 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-30949.021 grad(E)=0.622 E(BOND)=987.821 E(ANGL)=359.816 | | E(DIHE)=3933.097 E(IMPR)=110.610 E(VDW )=2675.561 E(ELEC)=-39069.194 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=42.860 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-30950.535 grad(E)=0.514 E(BOND)=987.467 E(ANGL)=359.913 | | E(DIHE)=3933.044 E(IMPR)=110.519 E(VDW )=2677.437 E(ELEC)=-39072.128 | | E(HARM)=0.000 E(CDIH)=10.351 E(NCS )=0.000 E(NOE )=42.863 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-30950.671 grad(E)=0.675 E(BOND)=987.463 E(ANGL)=360.041 | | E(DIHE)=3933.028 E(IMPR)=110.692 E(VDW )=2678.201 E(ELEC)=-39073.300 | | E(HARM)=0.000 E(CDIH)=10.339 E(NCS )=0.000 E(NOE )=42.865 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-30951.375 grad(E)=1.148 E(BOND)=986.813 E(ANGL)=359.808 | | E(DIHE)=3932.885 E(IMPR)=111.421 E(VDW )=2680.885 E(ELEC)=-39076.365 | | E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=42.879 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-30951.720 grad(E)=0.688 E(BOND)=986.950 E(ANGL)=359.827 | | E(DIHE)=3932.934 E(IMPR)=110.740 E(VDW )=2679.898 E(ELEC)=-39075.254 | | E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=42.873 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-30952.972 grad(E)=0.497 E(BOND)=986.228 E(ANGL)=359.366 | | E(DIHE)=3932.749 E(IMPR)=110.787 E(VDW )=2681.546 E(ELEC)=-39076.855 | | E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=42.886 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-30953.021 grad(E)=0.594 E(BOND)=986.116 E(ANGL)=359.297 | | E(DIHE)=3932.707 E(IMPR)=110.933 E(VDW )=2681.947 E(ELEC)=-39077.236 | | E(HARM)=0.000 E(CDIH)=10.326 E(NCS )=0.000 E(NOE )=42.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-30954.219 grad(E)=0.511 E(BOND)=985.677 E(ANGL)=359.124 | | E(DIHE)=3932.564 E(IMPR)=110.951 E(VDW )=2683.484 E(ELEC)=-39079.301 | | E(HARM)=0.000 E(CDIH)=10.374 E(NCS )=0.000 E(NOE )=42.908 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-30954.294 grad(E)=0.647 E(BOND)=985.615 E(ANGL)=359.118 | | E(DIHE)=3932.521 E(IMPR)=111.122 E(VDW )=2683.982 E(ELEC)=-39079.960 | | E(HARM)=0.000 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=42.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-30955.197 grad(E)=0.825 E(BOND)=985.757 E(ANGL)=359.346 | | E(DIHE)=3932.544 E(IMPR)=111.218 E(VDW )=2686.000 E(ELEC)=-39083.422 | | E(HARM)=0.000 E(CDIH)=10.421 E(NCS )=0.000 E(NOE )=42.939 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-30955.280 grad(E)=0.622 E(BOND)=985.673 E(ANGL)=359.261 | | E(DIHE)=3932.537 E(IMPR)=111.006 E(VDW )=2685.541 E(ELEC)=-39082.644 | | E(HARM)=0.000 E(CDIH)=10.412 E(NCS )=0.000 E(NOE )=42.933 | | E(COUP)=0.000 E(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 =-30956.465 grad(E)=0.456 E(BOND)=986.016 E(ANGL)=359.448 | | E(DIHE)=3932.494 E(IMPR)=110.680 E(VDW )=2687.014 E(ELEC)=-39085.460 | | E(HARM)=0.000 E(CDIH)=10.405 E(NCS )=0.000 E(NOE )=42.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-30956.584 grad(E)=0.594 E(BOND)=986.271 E(ANGL)=359.598 | | E(DIHE)=3932.480 E(IMPR)=110.735 E(VDW )=2687.663 E(ELEC)=-39086.679 | | E(HARM)=0.000 E(CDIH)=10.408 E(NCS )=0.000 E(NOE )=42.941 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-30957.740 grad(E)=0.675 E(BOND)=986.694 E(ANGL)=359.433 | | E(DIHE)=3932.200 E(IMPR)=110.898 E(VDW )=2689.663 E(ELEC)=-39089.941 | | E(HARM)=0.000 E(CDIH)=10.396 E(NCS )=0.000 E(NOE )=42.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-30957.741 grad(E)=0.656 E(BOND)=986.674 E(ANGL)=359.433 | | E(DIHE)=3932.208 E(IMPR)=110.873 E(VDW )=2689.605 E(ELEC)=-39089.847 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=42.919 | | E(COUP)=0.000 E(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 =-30958.861 grad(E)=0.586 E(BOND)=986.972 E(ANGL)=359.086 | | E(DIHE)=3931.941 E(IMPR)=110.807 E(VDW )=2691.548 E(ELEC)=-39092.517 | | E(HARM)=0.000 E(CDIH)=10.413 E(NCS )=0.000 E(NOE )=42.889 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-30958.862 grad(E)=0.568 E(BOND)=986.955 E(ANGL)=359.092 | | E(DIHE)=3931.948 E(IMPR)=110.789 E(VDW )=2691.488 E(ELEC)=-39092.436 | | E(HARM)=0.000 E(CDIH)=10.412 E(NCS )=0.000 E(NOE )=42.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-30959.894 grad(E)=0.530 E(BOND)=987.082 E(ANGL)=358.918 | | E(DIHE)=3931.929 E(IMPR)=110.608 E(VDW )=2692.894 E(ELEC)=-39094.585 | | E(HARM)=0.000 E(CDIH)=10.377 E(NCS )=0.000 E(NOE )=42.884 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-30959.956 grad(E)=0.671 E(BOND)=987.182 E(ANGL)=358.907 | | E(DIHE)=3931.924 E(IMPR)=110.694 E(VDW )=2693.338 E(ELEC)=-39095.254 | | E(HARM)=0.000 E(CDIH)=10.370 E(NCS )=0.000 E(NOE )=42.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-30960.868 grad(E)=0.636 E(BOND)=987.597 E(ANGL)=358.976 | | E(DIHE)=3931.924 E(IMPR)=110.584 E(VDW )=2695.143 E(ELEC)=-39098.329 | | E(HARM)=0.000 E(CDIH)=10.346 E(NCS )=0.000 E(NOE )=42.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-30960.894 grad(E)=0.537 E(BOND)=987.508 E(ANGL)=358.947 | | E(DIHE)=3931.923 E(IMPR)=110.500 E(VDW )=2694.885 E(ELEC)=-39097.894 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=42.888 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-30961.801 grad(E)=0.371 E(BOND)=987.733 E(ANGL)=359.054 | | E(DIHE)=3931.804 E(IMPR)=110.499 E(VDW )=2695.793 E(ELEC)=-39099.899 | | E(HARM)=0.000 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=42.891 | | 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-30962.166 grad(E)=0.497 E(BOND)=988.240 E(ANGL)=359.321 | | E(DIHE)=3931.673 E(IMPR)=110.746 E(VDW )=2696.857 E(ELEC)=-39102.203 | | E(HARM)=0.000 E(CDIH)=10.305 E(NCS )=0.000 E(NOE )=42.895 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-30963.333 grad(E)=0.528 E(BOND)=987.888 E(ANGL)=359.182 | | E(DIHE)=3931.644 E(IMPR)=110.723 E(VDW )=2698.340 E(ELEC)=-39104.419 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=42.907 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-30963.337 grad(E)=0.560 E(BOND)=987.887 E(ANGL)=359.186 | | E(DIHE)=3931.643 E(IMPR)=110.752 E(VDW )=2698.435 E(ELEC)=-39104.558 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=42.908 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-30964.038 grad(E)=0.836 E(BOND)=987.299 E(ANGL)=359.212 | | E(DIHE)=3931.709 E(IMPR)=110.911 E(VDW )=2699.811 E(ELEC)=-39106.338 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=42.919 | | E(COUP)=0.000 E(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 =-30964.172 grad(E)=0.577 E(BOND)=987.403 E(ANGL)=359.160 | | E(DIHE)=3931.689 E(IMPR)=110.652 E(VDW )=2699.412 E(ELEC)=-39105.832 | | E(HARM)=0.000 E(CDIH)=10.428 E(NCS )=0.000 E(NOE )=42.915 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-30965.132 grad(E)=0.448 E(BOND)=986.904 E(ANGL)=359.239 | | E(DIHE)=3931.631 E(IMPR)=110.586 E(VDW )=2700.290 E(ELEC)=-39107.088 | | E(HARM)=0.000 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=42.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-30965.153 grad(E)=0.516 E(BOND)=986.854 E(ANGL)=359.275 | | E(DIHE)=3931.623 E(IMPR)=110.652 E(VDW )=2700.446 E(ELEC)=-39107.305 | | E(HARM)=0.000 E(CDIH)=10.380 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-30966.028 grad(E)=0.503 E(BOND)=986.833 E(ANGL)=359.576 | | E(DIHE)=3931.544 E(IMPR)=110.768 E(VDW )=2701.244 E(ELEC)=-39109.261 | | E(HARM)=0.000 E(CDIH)=10.346 E(NCS )=0.000 E(NOE )=42.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-30966.043 grad(E)=0.572 E(BOND)=986.859 E(ANGL)=359.639 | | E(DIHE)=3931.533 E(IMPR)=110.849 E(VDW )=2701.366 E(ELEC)=-39109.552 | | E(HARM)=0.000 E(CDIH)=10.343 E(NCS )=0.000 E(NOE )=42.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-30966.782 grad(E)=0.599 E(BOND)=986.986 E(ANGL)=359.895 | | E(DIHE)=3931.502 E(IMPR)=111.049 E(VDW )=2702.272 E(ELEC)=-39111.791 | | E(HARM)=0.000 E(CDIH)=10.393 E(NCS )=0.000 E(NOE )=42.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-30966.804 grad(E)=0.506 E(BOND)=986.943 E(ANGL)=359.841 | | E(DIHE)=3931.506 E(IMPR)=110.938 E(VDW )=2702.139 E(ELEC)=-39111.468 | | E(HARM)=0.000 E(CDIH)=10.385 E(NCS )=0.000 E(NOE )=42.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-30967.575 grad(E)=0.423 E(BOND)=986.782 E(ANGL)=359.738 | | E(DIHE)=3931.515 E(IMPR)=110.941 E(VDW )=2702.751 E(ELEC)=-39112.644 | | E(HARM)=0.000 E(CDIH)=10.444 E(NCS )=0.000 E(NOE )=42.898 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-30967.651 grad(E)=0.563 E(BOND)=986.780 E(ANGL)=359.736 | | E(DIHE)=3931.520 E(IMPR)=111.075 E(VDW )=2703.018 E(ELEC)=-39113.146 | | E(HARM)=0.000 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=42.892 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-30968.334 grad(E)=0.607 E(BOND)=986.754 E(ANGL)=359.731 | | E(DIHE)=3931.497 E(IMPR)=111.192 E(VDW )=2703.835 E(ELEC)=-39114.701 | | E(HARM)=0.000 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=42.867 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-30968.361 grad(E)=0.501 E(BOND)=986.733 E(ANGL)=359.715 | | E(DIHE)=3931.500 E(IMPR)=111.082 E(VDW )=2703.700 E(ELEC)=-39114.449 | | E(HARM)=0.000 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=42.871 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-30969.172 grad(E)=0.348 E(BOND)=986.771 E(ANGL)=359.734 | | E(DIHE)=3931.436 E(IMPR)=110.963 E(VDW )=2704.204 E(ELEC)=-39115.573 | | E(HARM)=0.000 E(CDIH)=10.437 E(NCS )=0.000 E(NOE )=42.856 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-30969.360 grad(E)=0.479 E(BOND)=986.938 E(ANGL)=359.838 | | E(DIHE)=3931.394 E(IMPR)=111.048 E(VDW )=2704.598 E(ELEC)=-39116.428 | | E(HARM)=0.000 E(CDIH)=10.406 E(NCS )=0.000 E(NOE )=42.846 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-30970.121 grad(E)=0.633 E(BOND)=987.796 E(ANGL)=359.919 | | E(DIHE)=3931.421 E(IMPR)=111.056 E(VDW )=2705.430 E(ELEC)=-39119.013 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=42.828 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-30970.142 grad(E)=0.540 E(BOND)=987.645 E(ANGL)=359.889 | | E(DIHE)=3931.416 E(IMPR)=110.981 E(VDW )=2705.310 E(ELEC)=-39118.649 | | E(HARM)=0.000 E(CDIH)=10.436 E(NCS )=0.000 E(NOE )=42.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-30970.807 grad(E)=0.573 E(BOND)=988.480 E(ANGL)=359.875 | | E(DIHE)=3931.410 E(IMPR)=111.070 E(VDW )=2706.013 E(ELEC)=-39120.981 | | E(HARM)=0.000 E(CDIH)=10.505 E(NCS )=0.000 E(NOE )=42.820 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-30970.822 grad(E)=0.494 E(BOND)=988.351 E(ANGL)=359.864 | | E(DIHE)=3931.410 E(IMPR)=110.995 E(VDW )=2705.920 E(ELEC)=-39120.679 | | E(HARM)=0.000 E(CDIH)=10.495 E(NCS )=0.000 E(NOE )=42.821 | | 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 =-30971.588 grad(E)=0.358 E(BOND)=988.556 E(ANGL)=359.689 | | E(DIHE)=3931.438 E(IMPR)=110.950 E(VDW )=2706.403 E(ELEC)=-39121.943 | | E(HARM)=0.000 E(CDIH)=10.500 E(NCS )=0.000 E(NOE )=42.819 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-30971.691 grad(E)=0.479 E(BOND)=988.746 E(ANGL)=359.648 | | E(DIHE)=3931.457 E(IMPR)=111.076 E(VDW )=2706.661 E(ELEC)=-39122.602 | | E(HARM)=0.000 E(CDIH)=10.505 E(NCS )=0.000 E(NOE )=42.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-30972.367 grad(E)=0.653 E(BOND)=988.503 E(ANGL)=359.295 | | E(DIHE)=3931.592 E(IMPR)=111.280 E(VDW )=2707.215 E(ELEC)=-39123.503 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=42.811 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-30972.390 grad(E)=0.549 E(BOND)=988.512 E(ANGL)=359.331 | | E(DIHE)=3931.570 E(IMPR)=111.174 E(VDW )=2707.129 E(ELEC)=-39123.368 | | E(HARM)=0.000 E(CDIH)=10.449 E(NCS )=0.000 E(NOE )=42.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-30973.084 grad(E)=0.454 E(BOND)=988.407 E(ANGL)=359.163 | | E(DIHE)=3931.595 E(IMPR)=111.141 E(VDW )=2707.526 E(ELEC)=-39124.134 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=42.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-30973.084 grad(E)=0.451 E(BOND)=988.407 E(ANGL)=359.164 | | E(DIHE)=3931.595 E(IMPR)=111.138 E(VDW )=2707.523 E(ELEC)=-39124.129 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=42.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-30973.744 grad(E)=0.354 E(BOND)=988.298 E(ANGL)=359.093 | | E(DIHE)=3931.489 E(IMPR)=111.096 E(VDW )=2707.747 E(ELEC)=-39124.720 | | E(HARM)=0.000 E(CDIH)=10.467 E(NCS )=0.000 E(NOE )=42.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-30973.853 grad(E)=0.498 E(BOND)=988.314 E(ANGL)=359.102 | | E(DIHE)=3931.427 E(IMPR)=111.211 E(VDW )=2707.887 E(ELEC)=-39125.073 | | E(HARM)=0.000 E(CDIH)=10.501 E(NCS )=0.000 E(NOE )=42.778 | | E(COUP)=0.000 E(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 =-30974.412 grad(E)=0.577 E(BOND)=988.402 E(ANGL)=359.400 | | E(DIHE)=3931.375 E(IMPR)=111.215 E(VDW )=2708.236 E(ELEC)=-39126.305 | | E(HARM)=0.000 E(CDIH)=10.501 E(NCS )=0.000 E(NOE )=42.764 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-30974.457 grad(E)=0.442 E(BOND)=988.351 E(ANGL)=359.314 | | E(DIHE)=3931.385 E(IMPR)=111.109 E(VDW )=2708.159 E(ELEC)=-39126.042 | | E(HARM)=0.000 E(CDIH)=10.500 E(NCS )=0.000 E(NOE )=42.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-30975.157 grad(E)=0.306 E(BOND)=987.993 E(ANGL)=359.375 | | E(DIHE)=3931.458 E(IMPR)=110.989 E(VDW )=2708.318 E(ELEC)=-39126.464 | | E(HARM)=0.000 E(CDIH)=10.408 E(NCS )=0.000 E(NOE )=42.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-30975.332 grad(E)=0.421 E(BOND)=987.834 E(ANGL)=359.513 | | E(DIHE)=3931.521 E(IMPR)=111.034 E(VDW )=2708.455 E(ELEC)=-39126.801 | | E(HARM)=0.000 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=42.768 | | 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= 179 ------ stepsize= 0.0004 ----------------------- | Etotal =-30976.061 grad(E)=0.514 E(BOND)=987.168 E(ANGL)=359.138 | | E(DIHE)=3931.340 E(IMPR)=111.145 E(VDW )=2708.736 E(ELEC)=-39126.690 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=42.743 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-30976.065 grad(E)=0.479 E(BOND)=987.198 E(ANGL)=359.154 | | E(DIHE)=3931.351 E(IMPR)=111.112 E(VDW )=2708.717 E(ELEC)=-39126.698 | | E(HARM)=0.000 E(CDIH)=10.357 E(NCS )=0.000 E(NOE )=42.745 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-30976.436 grad(E)=0.707 E(BOND)=986.976 E(ANGL)=358.724 | | E(DIHE)=3931.171 E(IMPR)=111.280 E(VDW )=2709.014 E(ELEC)=-39126.749 | | E(HARM)=0.000 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=42.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-30976.555 grad(E)=0.447 E(BOND)=987.007 E(ANGL)=358.839 | | E(DIHE)=3931.229 E(IMPR)=111.059 E(VDW )=2708.913 E(ELEC)=-39126.734 | | E(HARM)=0.000 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=42.714 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-30977.143 grad(E)=0.321 E(BOND)=987.112 E(ANGL)=358.652 | | E(DIHE)=3931.157 E(IMPR)=110.931 E(VDW )=2709.066 E(ELEC)=-39127.187 | | E(HARM)=0.000 E(CDIH)=10.449 E(NCS )=0.000 E(NOE )=42.678 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-30977.242 grad(E)=0.437 E(BOND)=987.249 E(ANGL)=358.583 | | E(DIHE)=3931.114 E(IMPR)=110.982 E(VDW )=2709.165 E(ELEC)=-39127.462 | | E(HARM)=0.000 E(CDIH)=10.471 E(NCS )=0.000 E(NOE )=42.657 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-30977.763 grad(E)=0.591 E(BOND)=987.835 E(ANGL)=358.720 | | E(DIHE)=3931.154 E(IMPR)=111.052 E(VDW )=2709.317 E(ELEC)=-39128.901 | | E(HARM)=0.000 E(CDIH)=10.445 E(NCS )=0.000 E(NOE )=42.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-30977.786 grad(E)=0.485 E(BOND)=987.713 E(ANGL)=358.683 | | E(DIHE)=3931.146 E(IMPR)=110.969 E(VDW )=2709.289 E(ELEC)=-39128.656 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=42.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-30978.369 grad(E)=0.385 E(BOND)=988.255 E(ANGL)=358.915 | | E(DIHE)=3931.150 E(IMPR)=110.858 E(VDW )=2709.387 E(ELEC)=-39129.972 | | E(HARM)=0.000 E(CDIH)=10.437 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-30978.372 grad(E)=0.411 E(BOND)=988.305 E(ANGL)=358.938 | | E(DIHE)=3931.151 E(IMPR)=110.873 E(VDW )=2709.395 E(ELEC)=-39130.069 | | E(HARM)=0.000 E(CDIH)=10.436 E(NCS )=0.000 E(NOE )=42.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-30978.886 grad(E)=0.367 E(BOND)=988.478 E(ANGL)=358.963 | | E(DIHE)=3930.930 E(IMPR)=110.879 E(VDW )=2709.411 E(ELEC)=-39130.618 | | E(HARM)=0.000 E(CDIH)=10.479 E(NCS )=0.000 E(NOE )=42.591 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-30978.914 grad(E)=0.458 E(BOND)=988.557 E(ANGL)=358.988 | | E(DIHE)=3930.866 E(IMPR)=110.952 E(VDW )=2709.418 E(ELEC)=-39130.778 | | E(HARM)=0.000 E(CDIH)=10.493 E(NCS )=0.000 E(NOE )=42.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-30979.480 grad(E)=0.385 E(BOND)=988.561 E(ANGL)=358.830 | | E(DIHE)=3930.625 E(IMPR)=110.891 E(VDW )=2709.437 E(ELEC)=-39130.950 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=42.583 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-30979.481 grad(E)=0.402 E(BOND)=988.567 E(ANGL)=358.827 | | E(DIHE)=3930.614 E(IMPR)=110.903 E(VDW )=2709.438 E(ELEC)=-39130.957 | | E(HARM)=0.000 E(CDIH)=10.545 E(NCS )=0.000 E(NOE )=42.582 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-30980.090 grad(E)=0.291 E(BOND)=988.488 E(ANGL)=358.637 | | E(DIHE)=3930.672 E(IMPR)=110.847 E(VDW )=2709.441 E(ELEC)=-39131.240 | | E(HARM)=0.000 E(CDIH)=10.478 E(NCS )=0.000 E(NOE )=42.586 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-30980.214 grad(E)=0.403 E(BOND)=988.532 E(ANGL)=358.568 | | E(DIHE)=3930.716 E(IMPR)=110.923 E(VDW )=2709.449 E(ELEC)=-39131.433 | | E(HARM)=0.000 E(CDIH)=10.441 E(NCS )=0.000 E(NOE )=42.590 | | 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= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-30980.732 grad(E)=0.616 E(BOND)=988.890 E(ANGL)=358.785 | | E(DIHE)=3930.795 E(IMPR)=110.968 E(VDW )=2709.347 E(ELEC)=-39132.571 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=42.634 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-30980.781 grad(E)=0.468 E(BOND)=988.772 E(ANGL)=358.712 | | E(DIHE)=3930.775 E(IMPR)=110.861 E(VDW )=2709.367 E(ELEC)=-39132.315 | | E(HARM)=0.000 E(CDIH)=10.423 E(NCS )=0.000 E(NOE )=42.624 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-30981.260 grad(E)=0.473 E(BOND)=989.020 E(ANGL)=358.969 | | E(DIHE)=3930.693 E(IMPR)=110.671 E(VDW )=2709.282 E(ELEC)=-39133.045 | | E(HARM)=0.000 E(CDIH)=10.477 E(NCS )=0.000 E(NOE )=42.673 | | E(COUP)=0.000 E(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 =-30981.272 grad(E)=0.405 E(BOND)=988.971 E(ANGL)=358.924 | | E(DIHE)=3930.704 E(IMPR)=110.650 E(VDW )=2709.292 E(ELEC)=-39132.948 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=42.666 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-30981.757 grad(E)=0.308 E(BOND)=988.841 E(ANGL)=358.966 | | E(DIHE)=3930.607 E(IMPR)=110.488 E(VDW )=2709.201 E(ELEC)=-39133.066 | | E(HARM)=0.000 E(CDIH)=10.505 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-30981.817 grad(E)=0.414 E(BOND)=988.822 E(ANGL)=359.016 | | E(DIHE)=3930.560 E(IMPR)=110.506 E(VDW )=2709.159 E(ELEC)=-39133.124 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.350 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.320 E(NOE)= 5.127 NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.350 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.320 E(NOE)= 5.127 ========== spectrum 1 restraint 1956 ========== set-i-atoms 152 GLU HN set-j-atoms 152 GLU HG1 152 GLU HG2 R= 3.600 NOE= 0.00 (- 0.00/+ 3.37) Delta= -0.230 E(NOE)= 2.653 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 2 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.517 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.137 E(NOE)= 0.935 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.091 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.191 E(NOE)= 1.828 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.265 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.115 E(NOE)= 0.661 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.804 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 344 ========== set-i-atoms 103 VAL HB set-j-atoms 110 LYS HA R= 4.701 NOE= 0.00 (- 0.00/+ 4.60) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 518 ========== set-i-atoms 109 GLU HB1 set-j-atoms 110 LYS HN R= 3.906 NOE= 0.00 (- 0.00/+ 3.80) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 529 ========== set-i-atoms 51 GLN HG1 set-j-atoms 53 PHE HD1 53 PHE HD2 R= 4.566 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 541 ========== set-i-atoms 146 THR HG21 146 THR HG22 146 THR HG23 set-j-atoms 147 PHE HE1 147 PHE HE2 R= 5.044 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.270 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.120 E(NOE)= 0.720 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.191 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.111 E(NOE)= 0.620 ========== spectrum 1 restraint 566 ========== set-i-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 set-j-atoms 111 MET HE1 111 MET HE2 111 MET HE3 R= 3.409 NOE= 0.00 (- 0.00/+ 3.26) Delta= -0.149 E(NOE)= 1.113 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.963 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.173 E(NOE)= 1.494 ========== spectrum 1 restraint 985 ========== set-i-atoms 107 ASN HN set-j-atoms 107 ASN HD22 R= 5.362 NOE= 0.00 (- 0.00/+ 5.24) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.032 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.122 E(NOE)= 0.742 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.063 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.143 E(NOE)= 1.020 ========== spectrum 1 restraint 1107 ========== set-i-atoms 95 TYR HD1 95 TYR HD2 set-j-atoms 119 ILE HD11 119 ILE HD12 119 ILE HD13 R= 4.771 NOE= 0.00 (- 0.00/+ 4.65) Delta= -0.121 E(NOE)= 0.729 ========== 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= 4.186 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.196 E(NOE)= 1.915 ========== spectrum 1 restraint 1428 ========== set-i-atoms 46 THR HN set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.884 NOE= 0.00 (- 0.00/+ 4.78) Delta= -0.104 E(NOE)= 0.546 ========== spectrum 1 restraint 1517 ========== set-i-atoms 54 ARG HG1 54 ARG HG2 set-j-atoms 130 TRP HA R= 3.864 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.104 E(NOE)= 0.536 ========== spectrum 1 restraint 1520 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 128 GLY HA1 128 GLY HA2 R= 4.521 NOE= 0.00 (- 0.00/+ 4.41) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.350 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.320 E(NOE)= 5.127 ========== spectrum 1 restraint 1775 ========== set-i-atoms 104 ARG HE set-j-atoms 107 ASN HD21 107 ASN HD22 R= 5.390 NOE= 0.00 (- 0.00/+ 5.26) Delta= -0.130 E(NOE)= 0.846 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.294 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.154 E(NOE)= 1.193 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.514 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.114 E(NOE)= 0.647 ========== spectrum 1 restraint 1956 ========== set-i-atoms 152 GLU HN set-j-atoms 152 GLU HG1 152 GLU HG2 R= 3.600 NOE= 0.00 (- 0.00/+ 3.37) Delta= -0.230 E(NOE)= 2.653 ========== spectrum 1 restraint 1979 ========== set-i-atoms 167 HIS HB1 167 HIS HB2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 3.956 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.126 E(NOE)= 0.789 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 26 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 26 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 26.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.207253E-01 (real) X-PLOR> X-PLOR> print threshold=$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= -82.911 Energy= 0.011 C= 1.000 Equil= -67.000 Delta= 5.911 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 1 RMS deviation= 0.956 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.956085 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 N | 17 CA ) 1.401 1.458 -0.057 0.819 250.000 ( 53 N | 53 CA ) 1.404 1.458 -0.054 0.719 250.000 ( 52 C | 53 N ) 1.267 1.329 -0.062 0.975 250.000 ( 90 CA | 90 CB ) 1.592 1.540 0.052 0.672 250.000 ( 110 C | 111 N ) 1.272 1.329 -0.057 0.823 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188888E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 CB | 14 OG | 14 HG ) 103.777 109.497 -5.720 0.498 50.000 ( 25 CB | 25 OG | 25 HG ) 103.846 109.497 -5.650 0.486 50.000 ( 36 N | 36 CA | 36 HA ) 100.338 108.051 -7.713 0.906 50.000 ( 36 HA | 36 CA | 36 C ) 101.139 108.991 -7.852 0.939 50.000 ( 36 CB | 36 CA | 36 C ) 116.773 110.109 6.664 3.382 250.000 ( 52 HH21| 52 NH2 | 52 HH22) 114.889 120.002 -5.113 0.398 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.101 120.002 -5.901 0.530 50.000 ( 60 CZ | 60 OH | 60 HH ) 103.926 109.498 -5.572 0.473 50.000 ( 68 HB2 | 68 CB | 68 CG ) 98.815 108.724 -9.909 1.495 50.000 ( 68 CD | 68 CE | 68 HE1 ) 98.725 108.724 -9.998 1.523 50.000 ( 104 HH11| 104 NH1 | 104 HH12) 114.718 120.002 -5.283 0.425 50.000 ( 104 HH21| 104 NH2 | 104 HH22) 114.507 120.002 -5.495 0.460 50.000 ( 107 CB | 107 CA | 107 C ) 115.864 110.109 5.755 2.522 250.000 ( 137 CB | 137 CG | 137 HG2 ) 102.774 108.724 -5.950 0.539 50.000 ( 138 CA | 138 CB | 138 HB2 ) 104.189 109.283 -5.094 0.395 50.000 ( 140 CE | 140 NZ | 140 HZ1 ) 114.786 109.469 5.317 0.431 50.000 ( 152 HN | 152 N | 152 CA ) 111.791 119.237 -7.446 0.844 50.000 ( 152 N | 152 CA | 152 CB ) 105.143 110.476 -5.333 2.166 250.000 ( 163 N | 163 CA | 163 C ) 103.869 111.140 -7.271 4.026 250.000 ( 170 HH21| 170 NH2 | 170 HH22) 114.310 120.002 -5.692 0.493 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.062 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06192 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (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 ) 174.598 180.000 5.402 0.889 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -172.232 180.000 -7.768 1.838 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 171.376 180.000 8.624 2.266 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 173.722 180.000 6.278 1.201 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -174.867 180.000 -5.133 0.803 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.380 180.000 -6.620 1.335 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.725 180.000 5.275 0.847 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -172.111 180.000 -7.889 1.896 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.120 180.000 -5.880 1.053 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -174.124 180.000 -5.876 1.052 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 173.997 180.000 6.003 1.098 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.839 180.000 5.161 0.812 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -173.553 180.000 -6.447 1.266 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.392 180.000 5.608 0.958 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 173.463 180.000 6.537 1.302 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.912 180.000 -7.088 1.531 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -174.260 180.000 -5.740 1.004 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.342 180.000 -5.658 0.975 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.102 180.000 5.898 1.060 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -172.480 180.000 -7.520 1.722 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 171.345 180.000 8.655 2.282 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 174.703 180.000 5.297 0.855 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -172.661 180.000 -7.339 1.641 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -169.810 180.000 -10.190 3.163 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) -174.664 180.000 -5.336 0.867 100.000 0 ( 114 CA | 114 C | 115 N | 115 CA ) 174.871 180.000 5.129 0.801 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -170.591 180.000 -9.409 2.697 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) -174.290 180.000 -5.710 0.993 100.000 0 ( 139 CA | 139 C | 140 N | 140 CA ) -173.099 180.000 -6.901 1.451 100.000 0 ( 142 CA | 142 C | 143 N | 143 CA ) -174.723 180.000 -5.277 0.848 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) 173.176 180.000 6.824 1.419 100.000 0 ( 157 CA | 157 C | 158 N | 158 CA ) 173.467 180.000 6.533 1.300 100.000 0 ( 172 CA | 172 C | 173 N | 173 CA ) -174.653 180.000 -5.347 0.871 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 33 RMS deviation= 1.367 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.36723 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 33.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 5592 atoms have been selected out of 8386 SELRPN: 5592 atoms have been selected out of 8386 SELRPN: 5592 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 8386 SELRPN: 2794 atoms have been selected out of 8386 SELRPN: 2794 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 16776 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-31261.656 grad(E)=2.764 E(BOND)=988.822 E(ANGL)=185.439 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2709.159 E(ELEC)=-39133.124 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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 1133986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.2842 ----------------------- | Etotal =-17118.904 grad(E)=66.799 E(BOND)=6669.409 E(ANGL)=7803.983 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=3131.325 E(ELEC)=-38711.669 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-31261.831 grad(E)=2.769 E(BOND)=987.953 E(ANGL)=184.928 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2709.098 E(ELEC)=-39131.859 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-31262.110 grad(E)=2.766 E(BOND)=988.125 E(ANGL)=185.156 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2709.034 E(ELEC)=-39132.473 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-31262.254 grad(E)=2.771 E(BOND)=988.499 E(ANGL)=185.568 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2708.962 E(ELEC)=-39133.332 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-31262.926 grad(E)=2.766 E(BOND)=988.354 E(ANGL)=185.646 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2708.854 E(ELEC)=-39133.829 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-31263.290 grad(E)=2.771 E(BOND)=988.551 E(ANGL)=185.826 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2708.817 E(ELEC)=-39134.533 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 8 ------ stepsize= 0.0016 ----------------------- | Etotal =-31263.440 grad(E)=2.809 E(BOND)=985.863 E(ANGL)=183.182 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2708.941 E(ELEC)=-39129.474 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 9 ------ stepsize= -0.0008 ----------------------- | Etotal =-31263.843 grad(E)=2.774 E(BOND)=986.885 E(ANGL)=184.192 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2708.838 E(ELEC)=-39131.806 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-31263.894 grad(E)=2.779 E(BOND)=991.281 E(ANGL)=186.793 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2708.719 E(ELEC)=-39138.736 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 11 ------ stepsize= -0.0003 ----------------------- | Etotal =-31264.132 grad(E)=2.764 E(BOND)=989.074 E(ANGL)=185.421 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2708.763 E(ELEC)=-39135.439 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-31264.234 grad(E)=2.764 E(BOND)=989.094 E(ANGL)=185.480 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2708.646 E(ELEC)=-39135.503 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 13 ------ stepsize= 0.0031 ----------------------- | Etotal =-31264.935 grad(E)=2.767 E(BOND)=989.390 E(ANGL)=186.057 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2707.634 E(ELEC)=-39136.064 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 14 ------ stepsize= 0.0041 ----------------------- | Etotal =-31265.272 grad(E)=2.783 E(BOND)=990.101 E(ANGL)=186.935 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2706.402 E(ELEC)=-39136.758 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-31265.254 grad(E)=2.818 E(BOND)=984.451 E(ANGL)=183.260 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2704.166 E(ELEC)=-39125.180 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-31265.836 grad(E)=2.770 E(BOND)=987.154 E(ANGL)=184.758 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2705.241 E(ELEC)=-39131.038 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-31266.130 grad(E)=2.763 E(BOND)=987.785 E(ANGL)=185.139 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2704.849 E(ELEC)=-39131.951 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-31266.152 grad(E)=2.763 E(BOND)=988.072 E(ANGL)=185.287 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2704.715 E(ELEC)=-39132.274 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-31266.282 grad(E)=2.763 E(BOND)=988.606 E(ANGL)=185.514 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2704.537 E(ELEC)=-39132.987 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 20 ------ stepsize= 0.0028 ----------------------- | Etotal =-31266.599 grad(E)=2.776 E(BOND)=991.630 E(ANGL)=186.874 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2703.615 E(ELEC)=-39136.766 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-31267.085 grad(E)=2.768 E(BOND)=990.383 E(ANGL)=184.860 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2702.519 E(ELEC)=-39132.896 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-31267.089 grad(E)=2.769 E(BOND)=990.279 E(ANGL)=184.692 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2702.418 E(ELEC)=-39132.527 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-31267.540 grad(E)=2.766 E(BOND)=989.593 E(ANGL)=184.752 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2701.813 E(ELEC)=-39131.747 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 24 ------ stepsize= 0.0012 ----------------------- | Etotal =-31268.033 grad(E)=2.765 E(BOND)=988.262 E(ANGL)=184.991 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2700.337 E(ELEC)=-39129.673 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 25 ------ stepsize= 0.0017 ----------------------- | Etotal =-31267.650 grad(E)=2.807 E(BOND)=990.689 E(ANGL)=188.171 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2699.426 E(ELEC)=-39133.985 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-31268.175 grad(E)=2.765 E(BOND)=988.959 E(ANGL)=185.947 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2700.018 E(ELEC)=-39131.148 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-31268.349 grad(E)=2.765 E(BOND)=987.608 E(ANGL)=185.233 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2699.659 E(ELEC)=-39128.898 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-31268.359 grad(E)=2.766 E(BOND)=987.216 E(ANGL)=185.031 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2699.550 E(ELEC)=-39128.205 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-31268.702 grad(E)=2.765 E(BOND)=986.968 E(ANGL)=185.069 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2699.173 E(ELEC)=-39127.961 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 30 ------ stepsize= 0.0031 ----------------------- | Etotal =-31269.612 grad(E)=2.766 E(BOND)=986.063 E(ANGL)=185.442 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2697.233 E(ELEC)=-39126.398 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 31 ------ stepsize= 0.0036 ----------------------- | Etotal =-31258.648 grad(E)=3.492 E(BOND)=997.820 E(ANGL)=196.194 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2695.575 E(ELEC)=-39136.286 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-31269.703 grad(E)=2.764 E(BOND)=986.861 E(ANGL)=185.537 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2697.075 E(ELEC)=-39127.224 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-31269.784 grad(E)=2.763 E(BOND)=987.479 E(ANGL)=185.398 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2696.976 E(ELEC)=-39127.684 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 34 ------ stepsize= 0.0023 ----------------------- | Etotal =-31270.077 grad(E)=2.769 E(BOND)=992.496 E(ANGL)=184.375 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2696.230 E(ELEC)=-39131.227 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 35 ------ stepsize= 0.0007 ----------------------- | Etotal =-31270.612 grad(E)=2.767 E(BOND)=996.027 E(ANGL)=184.992 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2695.146 E(ELEC)=-39134.825 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-31270.728 grad(E)=2.773 E(BOND)=998.777 E(ANGL)=185.513 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2694.380 E(ELEC)=-39137.446 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-31270.982 grad(E)=2.786 E(BOND)=991.321 E(ANGL)=183.404 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2692.081 E(ELEC)=-39125.836 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 38 ------ stepsize= -0.0003 ----------------------- | Etotal =-31271.131 grad(E)=2.770 E(BOND)=994.042 E(ANGL)=184.083 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2692.937 E(ELEC)=-39130.241 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-31271.434 grad(E)=2.766 E(BOND)=989.057 E(ANGL)=185.071 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2691.947 E(ELEC)=-39125.558 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-31271.434 grad(E)=2.766 E(BOND)=988.958 E(ANGL)=185.094 | | E(DIHE)=3930.560 E(IMPR)=4.245 E(VDW )=2691.927 E(ELEC)=-39125.462 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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 | ------------------------------------------------------------------------------- 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 8386 X-PLOR> vector do (refx=x) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 8386 SELRPN: 0 atoms have been selected out of 8386 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 25158 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 1134113 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 =-34415.883 grad(E)=2.390 E(BOND)=988.958 E(ANGL)=185.094 | | E(DIHE)=786.112 E(IMPR)=4.245 E(VDW )=2691.927 E(ELEC)=-39125.462 | | E(HARM)=0.000 E(CDIH)=10.525 E(NCS )=0.000 E(NOE )=42.718 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-34425.322 grad(E)=2.140 E(BOND)=984.879 E(ANGL)=185.696 | | E(DIHE)=786.311 E(IMPR)=4.355 E(VDW )=2690.408 E(ELEC)=-39129.014 | | E(HARM)=0.007 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=42.603 | | E(COUP)=0.000 E(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 =-34461.169 grad(E)=2.386 E(BOND)=976.213 E(ANGL)=200.333 | | E(DIHE)=788.059 E(IMPR)=5.510 E(VDW )=2678.954 E(ELEC)=-39157.174 | | E(HARM)=0.526 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=41.715 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-34504.844 grad(E)=1.942 E(BOND)=960.342 E(ANGL)=227.119 | | E(DIHE)=788.324 E(IMPR)=8.560 E(VDW )=2666.577 E(ELEC)=-39201.384 | | E(HARM)=2.328 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=37.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-34504.862 grad(E)=1.900 E(BOND)=960.034 E(ANGL)=226.396 | | E(DIHE)=788.316 E(IMPR)=8.483 E(VDW )=2666.804 E(ELEC)=-39200.493 | | E(HARM)=2.276 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=37.971 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-34542.226 grad(E)=1.560 E(BOND)=954.333 E(ANGL)=234.176 | | E(DIHE)=789.119 E(IMPR)=12.321 E(VDW )=2650.979 E(ELEC)=-39227.907 | | E(HARM)=4.301 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=35.261 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-34548.220 grad(E)=2.194 E(BOND)=959.968 E(ANGL)=242.662 | | E(DIHE)=789.721 E(IMPR)=15.178 E(VDW )=2642.383 E(ELEC)=-39244.190 | | E(HARM)=6.013 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=33.784 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-34570.271 grad(E)=2.507 E(BOND)=968.341 E(ANGL)=261.123 | | E(DIHE)=790.807 E(IMPR)=25.002 E(VDW )=2617.935 E(ELEC)=-39284.613 | | E(HARM)=12.301 E(CDIH)=8.803 E(NCS )=0.000 E(NOE )=30.029 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-34577.303 grad(E)=1.567 E(BOND)=956.348 E(ANGL)=252.643 | | E(DIHE)=790.386 E(IMPR)=21.413 E(VDW )=2625.441 E(ELEC)=-39271.352 | | E(HARM)=9.881 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=31.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-34597.338 grad(E)=1.241 E(BOND)=955.549 E(ANGL)=249.803 | | E(DIHE)=790.544 E(IMPR)=24.425 E(VDW )=2619.419 E(ELEC)=-39283.947 | | E(HARM)=11.837 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=29.990 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-34600.180 grad(E)=1.696 E(BOND)=959.703 E(ANGL)=249.858 | | E(DIHE)=790.665 E(IMPR)=26.214 E(VDW )=2616.376 E(ELEC)=-39290.795 | | E(HARM)=13.082 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=29.387 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-34618.970 grad(E)=1.610 E(BOND)=962.770 E(ANGL)=251.198 | | E(DIHE)=791.759 E(IMPR)=31.722 E(VDW )=2610.418 E(ELEC)=-39315.724 | | E(HARM)=17.203 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=27.330 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-34619.570 grad(E)=1.343 E(BOND)=960.187 E(ANGL)=250.239 | | E(DIHE)=791.581 E(IMPR)=30.836 E(VDW )=2611.221 E(ELEC)=-39311.971 | | E(HARM)=16.504 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=27.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-34635.742 grad(E)=1.121 E(BOND)=956.568 E(ANGL)=250.893 | | E(DIHE)=791.884 E(IMPR)=33.795 E(VDW )=2611.396 E(ELEC)=-39330.476 | | E(HARM)=19.088 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=26.756 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-34637.859 grad(E)=1.536 E(BOND)=958.590 E(ANGL)=252.562 | | E(DIHE)=792.065 E(IMPR)=35.426 E(VDW )=2611.691 E(ELEC)=-39340.032 | | E(HARM)=20.597 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=26.343 | | E(COUP)=0.000 E(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 =-34654.475 grad(E)=1.309 E(BOND)=953.324 E(ANGL)=255.857 | | E(DIHE)=792.496 E(IMPR)=39.821 E(VDW )=2614.579 E(ELEC)=-39367.099 | | E(HARM)=25.644 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=25.428 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-34654.629 grad(E)=1.190 E(BOND)=952.803 E(ANGL)=255.232 | | E(DIHE)=792.453 E(IMPR)=39.413 E(VDW )=2614.272 E(ELEC)=-39364.730 | | E(HARM)=25.154 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=25.500 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-34667.553 grad(E)=1.015 E(BOND)=949.819 E(ANGL)=254.210 | | E(DIHE)=792.766 E(IMPR)=41.421 E(VDW )=2615.345 E(ELEC)=-39378.864 | | E(HARM)=28.121 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=25.012 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-34668.725 grad(E)=1.329 E(BOND)=950.995 E(ANGL)=254.678 | | E(DIHE)=792.904 E(IMPR)=42.289 E(VDW )=2615.900 E(ELEC)=-39384.588 | | E(HARM)=29.436 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=24.831 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-34680.412 grad(E)=1.315 E(BOND)=952.009 E(ANGL)=258.856 | | E(DIHE)=793.442 E(IMPR)=44.866 E(VDW )=2614.865 E(ELEC)=-39407.244 | | E(HARM)=34.400 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=24.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-34680.754 grad(E)=1.110 E(BOND)=950.491 E(ANGL)=257.840 | | E(DIHE)=793.360 E(IMPR)=44.471 E(VDW )=2614.966 E(ELEC)=-39403.965 | | E(HARM)=33.629 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=24.253 | | E(COUP)=0.000 E(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 =-34692.303 grad(E)=0.885 E(BOND)=948.539 E(ANGL)=260.643 | | E(DIHE)=793.888 E(IMPR)=45.793 E(VDW )=2611.030 E(ELEC)=-39416.833 | | E(HARM)=36.787 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=23.843 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-34694.181 grad(E)=1.243 E(BOND)=950.426 E(ANGL)=263.499 | | E(DIHE)=794.216 E(IMPR)=46.648 E(VDW )=2608.827 E(ELEC)=-39424.537 | | E(HARM)=38.844 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=23.623 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-34705.430 grad(E)=1.338 E(BOND)=949.766 E(ANGL)=269.381 | | E(DIHE)=795.089 E(IMPR)=48.289 E(VDW )=2602.074 E(ELEC)=-39441.789 | | E(HARM)=44.258 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=23.206 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-34705.711 grad(E)=1.149 E(BOND)=948.696 E(ANGL)=268.219 | | E(DIHE)=794.966 E(IMPR)=48.044 E(VDW )=2602.936 E(ELEC)=-39439.455 | | E(HARM)=43.471 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=23.250 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-34717.048 grad(E)=0.931 E(BOND)=947.576 E(ANGL)=270.773 | | E(DIHE)=795.952 E(IMPR)=49.114 E(VDW )=2597.246 E(ELEC)=-39451.724 | | E(HARM)=47.498 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=22.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-34717.292 grad(E)=1.070 E(BOND)=948.460 E(ANGL)=271.576 | | E(DIHE)=796.125 E(IMPR)=49.318 E(VDW )=2596.331 E(ELEC)=-39453.807 | | E(HARM)=48.236 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=22.781 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-34725.475 grad(E)=1.167 E(BOND)=947.853 E(ANGL)=276.371 | | E(DIHE)=797.279 E(IMPR)=50.863 E(VDW )=2592.359 E(ELEC)=-39469.849 | | E(HARM)=52.828 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=22.440 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-34725.777 grad(E)=0.968 E(BOND)=946.929 E(ANGL)=275.302 | | E(DIHE)=797.092 E(IMPR)=50.600 E(VDW )=2592.953 E(ELEC)=-39467.302 | | E(HARM)=52.058 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=22.485 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-34733.180 grad(E)=0.859 E(BOND)=945.678 E(ANGL)=278.687 | | E(DIHE)=797.895 E(IMPR)=51.503 E(VDW )=2591.449 E(ELEC)=-39479.260 | | E(HARM)=55.205 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=22.161 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-34733.218 grad(E)=0.922 E(BOND)=945.921 E(ANGL)=279.058 | | E(DIHE)=797.958 E(IMPR)=51.578 E(VDW )=2591.344 E(ELEC)=-39480.185 | | E(HARM)=55.461 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=22.139 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-34740.597 grad(E)=0.822 E(BOND)=945.496 E(ANGL)=279.503 | | E(DIHE)=798.781 E(IMPR)=52.403 E(VDW )=2590.961 E(ELEC)=-39491.897 | | E(HARM)=58.372 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=21.868 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-34740.660 grad(E)=0.900 E(BOND)=945.860 E(ANGL)=279.707 | | E(DIHE)=798.866 E(IMPR)=52.495 E(VDW )=2590.938 E(ELEC)=-39493.082 | | E(HARM)=58.686 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=21.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-34746.868 grad(E)=0.998 E(BOND)=946.891 E(ANGL)=280.095 | | E(DIHE)=799.766 E(IMPR)=53.544 E(VDW )=2591.679 E(ELEC)=-39505.991 | | E(HARM)=61.862 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=21.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-34746.970 grad(E)=0.881 E(BOND)=946.239 E(ANGL)=279.894 | | E(DIHE)=799.661 E(IMPR)=53.416 E(VDW )=2591.576 E(ELEC)=-39504.532 | | E(HARM)=61.482 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=21.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-34753.641 grad(E)=0.744 E(BOND)=945.225 E(ANGL)=281.013 | | E(DIHE)=800.351 E(IMPR)=54.762 E(VDW )=2592.970 E(ELEC)=-39516.987 | | E(HARM)=64.288 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=21.074 | | 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 1134158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-34753.728 grad(E)=0.826 E(BOND)=945.550 E(ANGL)=281.331 | | E(DIHE)=800.442 E(IMPR)=54.946 E(VDW )=2593.169 E(ELEC)=-39518.581 | | E(HARM)=64.669 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=21.024 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-34759.126 grad(E)=0.902 E(BOND)=944.862 E(ANGL)=283.665 | | E(DIHE)=801.134 E(IMPR)=56.836 E(VDW )=2593.891 E(ELEC)=-39531.715 | | E(HARM)=67.727 E(CDIH)=3.724 E(NCS )=0.000 E(NOE )=20.750 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-34759.176 grad(E)=0.822 E(BOND)=944.575 E(ANGL)=283.362 | | E(DIHE)=801.072 E(IMPR)=56.665 E(VDW )=2593.816 E(ELEC)=-39530.570 | | E(HARM)=67.448 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=20.771 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-34765.015 grad(E)=0.717 E(BOND)=943.084 E(ANGL)=284.230 | | E(DIHE)=801.764 E(IMPR)=58.475 E(VDW )=2593.675 E(ELEC)=-39540.514 | | E(HARM)=70.145 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=20.609 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 25158 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34835.160 grad(E)=0.752 E(BOND)=943.084 E(ANGL)=284.230 | | E(DIHE)=801.764 E(IMPR)=58.475 E(VDW )=2593.675 E(ELEC)=-39540.514 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=20.609 | | 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= 2 ------ stepsize= 0.0007 ----------------------- | Etotal =-34836.380 grad(E)=1.217 E(BOND)=944.639 E(ANGL)=285.519 | | E(DIHE)=801.807 E(IMPR)=59.130 E(VDW )=2591.984 E(ELEC)=-39544.063 | | E(HARM)=0.051 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=20.648 | | 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= 3 ------ stepsize= -0.0003 ----------------------- | Etotal =-34838.008 grad(E)=0.618 E(BOND)=942.390 E(ANGL)=284.685 | | E(DIHE)=801.785 E(IMPR)=58.842 E(VDW )=2592.702 E(ELEC)=-39542.531 | | E(HARM)=0.016 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=20.629 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-34840.873 grad(E)=0.450 E(BOND)=942.371 E(ANGL)=285.234 | | E(DIHE)=801.810 E(IMPR)=59.471 E(VDW )=2591.559 E(ELEC)=-39545.398 | | E(HARM)=0.057 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=20.637 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-34841.792 grad(E)=0.653 E(BOND)=943.459 E(ANGL)=286.260 | | E(DIHE)=801.839 E(IMPR)=60.101 E(VDW )=2590.479 E(ELEC)=-39548.191 | | E(HARM)=0.132 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=20.651 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-34845.756 grad(E)=0.703 E(BOND)=943.676 E(ANGL)=288.734 | | E(DIHE)=802.086 E(IMPR)=62.023 E(VDW )=2588.565 E(ELEC)=-39555.287 | | E(HARM)=0.400 E(CDIH)=3.407 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-34845.765 grad(E)=0.738 E(BOND)=943.806 E(ANGL)=288.901 | | E(DIHE)=802.099 E(IMPR)=62.122 E(VDW )=2588.474 E(ELEC)=-39555.642 | | E(HARM)=0.418 E(CDIH)=3.417 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-34850.651 grad(E)=0.604 E(BOND)=942.433 E(ANGL)=294.494 | | E(DIHE)=802.472 E(IMPR)=64.541 E(VDW )=2586.051 E(ELEC)=-39565.556 | | E(HARM)=0.928 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=20.667 | | E(COUP)=0.000 E(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 =-34850.926 grad(E)=0.749 E(BOND)=942.628 E(ANGL)=296.468 | | E(DIHE)=802.590 E(IMPR)=65.290 E(VDW )=2585.374 E(ELEC)=-39568.527 | | E(HARM)=1.133 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=20.685 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-34855.263 grad(E)=0.839 E(BOND)=942.728 E(ANGL)=304.091 | | E(DIHE)=803.023 E(IMPR)=68.851 E(VDW )=2583.518 E(ELEC)=-39583.768 | | E(HARM)=2.293 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=20.675 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-34855.377 grad(E)=0.717 E(BOND)=942.274 E(ANGL)=302.900 | | E(DIHE)=802.961 E(IMPR)=68.347 E(VDW )=2583.750 E(ELEC)=-39581.664 | | E(HARM)=2.103 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=20.673 | | E(COUP)=0.000 E(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 =-34859.799 grad(E)=0.622 E(BOND)=942.125 E(ANGL)=306.260 | | E(DIHE)=803.515 E(IMPR)=71.129 E(VDW )=2582.617 E(ELEC)=-39592.894 | | E(HARM)=3.303 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=20.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-34859.830 grad(E)=0.674 E(BOND)=942.313 E(ANGL)=306.640 | | E(DIHE)=803.565 E(IMPR)=71.385 E(VDW )=2582.528 E(ELEC)=-39593.902 | | E(HARM)=3.428 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=20.542 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-34863.760 grad(E)=0.720 E(BOND)=942.830 E(ANGL)=308.727 | | E(DIHE)=804.114 E(IMPR)=73.551 E(VDW )=2582.522 E(ELEC)=-39604.056 | | E(HARM)=4.887 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=20.399 | | E(COUP)=0.000 E(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 =-34863.760 grad(E)=0.724 E(BOND)=942.843 E(ANGL)=308.740 | | E(DIHE)=804.116 E(IMPR)=73.560 E(VDW )=2582.522 E(ELEC)=-39604.100 | | E(HARM)=4.894 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=20.399 | | E(COUP)=0.000 E(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 =-34868.096 grad(E)=0.631 E(BOND)=942.893 E(ANGL)=310.272 | | E(DIHE)=804.570 E(IMPR)=75.573 E(VDW )=2583.163 E(ELEC)=-39614.884 | | E(HARM)=6.627 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=20.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-34868.141 grad(E)=0.696 E(BOND)=943.168 E(ANGL)=310.541 | | E(DIHE)=804.623 E(IMPR)=75.803 E(VDW )=2583.247 E(ELEC)=-39616.096 | | E(HARM)=6.844 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=20.328 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-34872.668 grad(E)=0.686 E(BOND)=943.392 E(ANGL)=312.078 | | E(DIHE)=805.460 E(IMPR)=77.441 E(VDW )=2584.172 E(ELEC)=-39627.542 | | E(HARM)=8.930 E(CDIH)=3.252 E(NCS )=0.000 E(NOE )=20.148 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-34872.737 grad(E)=0.771 E(BOND)=943.773 E(ANGL)=312.411 | | E(DIHE)=805.579 E(IMPR)=77.677 E(VDW )=2584.317 E(ELEC)=-39629.144 | | E(HARM)=9.253 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=20.127 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-34878.126 grad(E)=0.658 E(BOND)=942.330 E(ANGL)=313.619 | | E(DIHE)=806.304 E(IMPR)=79.053 E(VDW )=2585.370 E(ELEC)=-39640.201 | | E(HARM)=11.992 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=19.968 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-34878.278 grad(E)=0.770 E(BOND)=942.566 E(ANGL)=314.055 | | E(DIHE)=806.451 E(IMPR)=79.339 E(VDW )=2585.605 E(ELEC)=-39642.396 | | E(HARM)=12.594 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=19.943 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-34883.380 grad(E)=0.831 E(BOND)=942.400 E(ANGL)=315.225 | | E(DIHE)=807.416 E(IMPR)=80.562 E(VDW )=2585.054 E(ELEC)=-39653.818 | | E(HARM)=16.424 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=19.792 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-34883.410 grad(E)=0.769 E(BOND)=942.171 E(ANGL)=315.061 | | E(DIHE)=807.345 E(IMPR)=80.468 E(VDW )=2585.083 E(ELEC)=-39652.995 | | E(HARM)=16.124 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=19.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-34888.075 grad(E)=0.809 E(BOND)=944.367 E(ANGL)=315.958 | | E(DIHE)=808.182 E(IMPR)=81.126 E(VDW )=2583.465 E(ELEC)=-39664.008 | | E(HARM)=20.009 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=19.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-34888.106 grad(E)=0.750 E(BOND)=943.996 E(ANGL)=315.810 | | E(DIHE)=808.119 E(IMPR)=81.072 E(VDW )=2583.574 E(ELEC)=-39663.187 | | E(HARM)=19.699 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=19.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-34892.352 grad(E)=0.692 E(BOND)=944.451 E(ANGL)=316.439 | | E(DIHE)=808.758 E(IMPR)=81.604 E(VDW )=2581.956 E(ELEC)=-39671.792 | | E(HARM)=23.339 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=19.803 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-34892.365 grad(E)=0.656 E(BOND)=944.280 E(ANGL)=316.358 | | E(DIHE)=808.725 E(IMPR)=81.574 E(VDW )=2582.032 E(ELEC)=-39671.351 | | E(HARM)=23.141 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=19.796 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-34895.596 grad(E)=0.561 E(BOND)=943.428 E(ANGL)=317.538 | | E(DIHE)=809.302 E(IMPR)=81.940 E(VDW )=2580.794 E(ELEC)=-39677.218 | | E(HARM)=25.851 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=19.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-34895.597 grad(E)=0.557 E(BOND)=943.418 E(ANGL)=317.522 | | E(DIHE)=809.297 E(IMPR)=81.937 E(VDW )=2580.803 E(ELEC)=-39677.170 | | E(HARM)=25.827 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=19.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-34897.686 grad(E)=0.549 E(BOND)=942.271 E(ANGL)=319.710 | | E(DIHE)=809.507 E(IMPR)=82.168 E(VDW )=2580.295 E(ELEC)=-39682.339 | | E(HARM)=27.685 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=19.827 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-34897.708 grad(E)=0.496 E(BOND)=942.247 E(ANGL)=319.459 | | E(DIHE)=809.487 E(IMPR)=82.144 E(VDW )=2580.338 E(ELEC)=-39681.860 | | E(HARM)=27.507 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=19.824 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-34899.670 grad(E)=0.405 E(BOND)=941.256 E(ANGL)=321.241 | | E(DIHE)=809.713 E(IMPR)=82.397 E(VDW )=2580.070 E(ELEC)=-39686.150 | | E(HARM)=28.734 E(CDIH)=3.189 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-34899.727 grad(E)=0.477 E(BOND)=941.260 E(ANGL)=321.679 | | E(DIHE)=809.760 E(IMPR)=82.454 E(VDW )=2580.024 E(ELEC)=-39687.021 | | E(HARM)=28.992 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=19.894 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-34901.504 grad(E)=0.482 E(BOND)=940.696 E(ANGL)=323.106 | | E(DIHE)=809.960 E(IMPR)=82.757 E(VDW )=2579.790 E(ELEC)=-39691.258 | | E(HARM)=30.241 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=19.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-34901.507 grad(E)=0.462 E(BOND)=940.676 E(ANGL)=323.029 | | E(DIHE)=809.952 E(IMPR)=82.743 E(VDW )=2579.798 E(ELEC)=-39691.081 | | E(HARM)=30.187 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=19.934 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-34903.263 grad(E)=0.438 E(BOND)=940.342 E(ANGL)=323.149 | | E(DIHE)=809.988 E(IMPR)=83.175 E(VDW )=2579.731 E(ELEC)=-39693.920 | | E(HARM)=31.175 E(CDIH)=3.135 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-34903.268 grad(E)=0.461 E(BOND)=940.380 E(ANGL)=323.176 | | E(DIHE)=809.991 E(IMPR)=83.201 E(VDW )=2579.730 E(ELEC)=-39694.079 | | E(HARM)=31.232 E(CDIH)=3.138 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 =-34904.863 grad(E)=0.446 E(BOND)=941.744 E(ANGL)=321.398 | | E(DIHE)=810.323 E(IMPR)=83.906 E(VDW )=2579.686 E(ELEC)=-39697.060 | | E(HARM)=32.168 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=19.910 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-34904.877 grad(E)=0.407 E(BOND)=941.536 E(ANGL)=321.516 | | E(DIHE)=810.294 E(IMPR)=83.843 E(VDW )=2579.686 E(ELEC)=-39696.804 | | E(HARM)=32.084 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=19.913 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-34906.084 grad(E)=0.409 E(BOND)=943.170 E(ANGL)=320.059 | | E(DIHE)=810.431 E(IMPR)=84.467 E(VDW )=2579.796 E(ELEC)=-39699.665 | | E(HARM)=32.638 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=19.821 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20932 -4.04823 -12.70955 velocity [A/ps] : -0.00964 0.01345 -0.00042 ang. mom. [amu A/ps] : 130317.57649-114670.78203 26925.76577 kin. ener. [Kcal/mol] : 0.13720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20932 -4.04823 -12.70955 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)=-32415.560 E(kin)=2523.162 temperature=100.939 | | Etotal =-34938.722 grad(E)=0.443 E(BOND)=943.170 E(ANGL)=320.059 | | E(DIHE)=810.431 E(IMPR)=84.467 E(VDW )=2579.796 E(ELEC)=-39699.665 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=19.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1134211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-29508.945 E(kin)=2062.389 temperature=82.506 | | Etotal =-31571.334 grad(E)=16.513 E(BOND)=1890.440 E(ANGL)=927.729 | | E(DIHE)=839.863 E(IMPR)=122.529 E(VDW )=2586.656 E(ELEC)=-38578.644 | | E(HARM)=610.810 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=23.417 | | 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)=-30724.786 E(kin)=2023.637 temperature=80.956 | | Etotal =-32748.423 grad(E)=12.883 E(BOND)=1435.665 E(ANGL)=730.509 | | E(DIHE)=823.391 E(IMPR)=105.087 E(VDW )=2635.889 E(ELEC)=-39018.819 | | E(HARM)=509.731 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=23.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=937.450 E(kin)=254.547 temperature=10.183 | | Etotal =820.431 grad(E)=2.469 E(BOND)=151.654 E(ANGL)=145.483 | | E(DIHE)=8.605 E(IMPR)=10.971 E(VDW )=53.905 E(ELEC)=443.013 | | E(HARM)=207.168 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=2.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1133991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-29934.360 E(kin)=2552.454 temperature=102.111 | | Etotal =-32486.814 grad(E)=15.199 E(BOND)=1437.756 E(ANGL)=926.247 | | E(DIHE)=854.225 E(IMPR)=126.416 E(VDW )=2696.888 E(ELEC)=-39131.378 | | E(HARM)=564.094 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=31.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29611.758 E(kin)=2588.507 temperature=103.553 | | Etotal =-32200.264 grad(E)=14.642 E(BOND)=1539.785 E(ANGL)=864.399 | | E(DIHE)=849.780 E(IMPR)=130.504 E(VDW )=2620.113 E(ELEC)=-38855.269 | | E(HARM)=618.061 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=25.945 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.133 E(kin)=217.578 temperature=8.704 | | Etotal =308.844 grad(E)=1.818 E(BOND)=150.260 E(ANGL)=106.334 | | E(DIHE)=4.917 E(IMPR)=2.778 E(VDW )=43.201 E(ELEC)=215.429 | | E(HARM)=36.985 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=2.113 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-30168.272 E(kin)=2306.072 temperature=92.254 | | Etotal =-32474.344 grad(E)=13.762 E(BOND)=1487.725 E(ANGL)=797.454 | | E(DIHE)=836.585 E(IMPR)=117.796 E(VDW )=2628.001 E(ELEC)=-38937.044 | | E(HARM)=563.896 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=24.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=877.236 E(kin)=368.560 temperature=14.744 | | Etotal =677.765 grad(E)=2.340 E(BOND)=159.683 E(ANGL)=143.936 | | E(DIHE)=14.940 E(IMPR)=15.018 E(VDW )=49.480 E(ELEC)=357.802 | | E(HARM)=158.357 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=2.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1134339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-29811.262 E(kin)=2556.735 temperature=102.282 | | Etotal =-32367.996 grad(E)=14.017 E(BOND)=1480.889 E(ANGL)=833.757 | | E(DIHE)=847.030 E(IMPR)=116.358 E(VDW )=2702.052 E(ELEC)=-38970.885 | | E(HARM)=587.937 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=28.406 | | 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)=-29875.102 E(kin)=2479.483 temperature=99.192 | | Etotal =-32354.585 grad(E)=14.259 E(BOND)=1521.613 E(ANGL)=837.954 | | E(DIHE)=852.162 E(IMPR)=119.643 E(VDW )=2721.193 E(ELEC)=-39032.736 | | E(HARM)=591.177 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=27.288 | | 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 50 steps ----------------------- | E(kin)+E(total)=60.602 E(kin)=149.372 temperature=5.976 | | Etotal =152.297 grad(E)=1.302 E(BOND)=114.500 E(ANGL)=66.532 | | E(DIHE)=2.757 E(IMPR)=2.400 E(VDW )=27.778 E(ELEC)=59.164 | | E(HARM)=21.304 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=3.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30070.549 E(kin)=2363.876 temperature=94.567 | | Etotal =-32434.424 grad(E)=13.928 E(BOND)=1499.021 E(ANGL)=810.954 | | E(DIHE)=841.778 E(IMPR)=118.411 E(VDW )=2659.065 E(ELEC)=-38968.941 | | E(HARM)=572.990 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=25.694 | | 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 150 steps ----------------------- | E(kin)+E(total)=730.310 E(kin)=323.539 temperature=12.943 | | Etotal =563.171 grad(E)=2.066 E(BOND)=147.052 E(ANGL)=125.107 | | E(DIHE)=14.327 E(IMPR)=12.371 E(VDW )=61.801 E(ELEC)=297.574 | | E(HARM)=130.517 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1134393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29924.095 E(kin)=2477.899 temperature=99.128 | | Etotal =-32401.994 grad(E)=14.101 E(BOND)=1498.185 E(ANGL)=837.177 | | E(DIHE)=837.221 E(IMPR)=119.365 E(VDW )=2636.921 E(ELEC)=-38935.784 | | E(HARM)=574.012 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=23.754 | | 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)=-29874.923 E(kin)=2518.746 temperature=100.762 | | Etotal =-32393.670 grad(E)=14.250 E(BOND)=1490.401 E(ANGL)=830.685 | | E(DIHE)=843.787 E(IMPR)=121.458 E(VDW )=2667.434 E(ELEC)=-38963.914 | | E(HARM)=582.636 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=26.096 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.480 E(kin)=100.416 temperature=4.017 | | Etotal =94.641 grad(E)=0.676 E(BOND)=101.866 E(ANGL)=35.543 | | E(DIHE)=3.552 E(IMPR)=2.269 E(VDW )=13.933 E(ELEC)=61.222 | | E(HARM)=10.121 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=2.747 | | 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)=-30021.642 E(kin)=2402.593 temperature=96.116 | | Etotal =-32424.236 grad(E)=14.008 E(BOND)=1496.866 E(ANGL)=815.887 | | E(DIHE)=842.280 E(IMPR)=119.173 E(VDW )=2661.157 E(ELEC)=-38967.685 | | E(HARM)=575.401 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=25.795 | | 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 200 steps ----------------------- | E(kin)+E(total)=638.252 E(kin)=292.448 temperature=11.699 | | Etotal =490.329 grad(E)=1.826 E(BOND)=137.209 E(ANGL)=110.126 | | E(DIHE)=12.564 E(IMPR)=10.854 E(VDW )=54.094 E(ELEC)=259.527 | | E(HARM)=113.221 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=3.143 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.20959 -4.04706 -12.70805 velocity [A/ps] : 0.01125 0.00716 -0.00975 ang. mom. [amu A/ps] : 145687.62320 204063.13355 55155.44171 kin. ener. [Kcal/mol] : 0.13670 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.20959 -4.04706 -12.70805 velocity [A/ps] : 0.01425 -0.00134 0.01213 ang. mom. [amu A/ps] : -57916.52220 -42334.99043-250302.35973 kin. ener. [Kcal/mol] : 0.17634 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.20959 -4.04706 -12.70805 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)=-27927.351 E(kin)=5048.655 temperature=201.971 | | Etotal =-32976.006 grad(E)=13.736 E(BOND)=1498.185 E(ANGL)=837.177 | | E(DIHE)=837.221 E(IMPR)=119.365 E(VDW )=2636.921 E(ELEC)=-38935.784 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=23.754 | | 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 1133956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-24278.932 E(kin)=4651.088 temperature=186.067 | | Etotal =-28930.019 grad(E)=22.657 E(BOND)=2585.888 E(ANGL)=1473.610 | | E(DIHE)=854.109 E(IMPR)=150.245 E(VDW )=2609.395 E(ELEC)=-37823.387 | | E(HARM)=1165.334 E(CDIH)=17.846 E(NCS )=0.000 E(NOE )=36.939 | | 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)=-25783.661 E(kin)=4398.536 temperature=175.963 | | Etotal =-30182.198 grad(E)=20.116 E(BOND)=2117.812 E(ANGL)=1298.396 | | E(DIHE)=847.066 E(IMPR)=130.749 E(VDW )=2682.230 E(ELEC)=-38303.462 | | E(HARM)=1001.104 E(CDIH)=10.731 E(NCS )=0.000 E(NOE )=33.176 | | 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 50 steps ----------------------- | E(kin)+E(total)=1199.358 E(kin)=313.977 temperature=12.561 | | Etotal =1037.124 grad(E)=1.864 E(BOND)=191.032 E(ANGL)=167.549 | | E(DIHE)=4.147 E(IMPR)=9.037 E(VDW )=61.055 E(ELEC)=421.681 | | E(HARM)=398.053 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=3.668 | | 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 1133641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-24711.668 E(kin)=5116.982 temperature=204.705 | | Etotal =-29828.650 grad(E)=22.016 E(BOND)=2187.030 E(ANGL)=1486.076 | | E(DIHE)=862.665 E(IMPR)=144.852 E(VDW )=2699.889 E(ELEC)=-38363.294 | | E(HARM)=1112.828 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=29.680 | | 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)=-24382.975 E(kin)=5085.655 temperature=203.452 | | Etotal =-29468.630 grad(E)=21.709 E(BOND)=2295.604 E(ANGL)=1464.755 | | E(DIHE)=861.349 E(IMPR)=148.626 E(VDW )=2675.040 E(ELEC)=-38089.241 | | E(HARM)=1130.450 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=33.474 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.943 E(kin)=185.852 temperature=7.435 | | Etotal =286.110 grad(E)=1.125 E(BOND)=134.765 E(ANGL)=98.759 | | E(DIHE)=2.093 E(IMPR)=6.251 E(VDW )=22.983 E(ELEC)=227.227 | | E(HARM)=9.670 E(CDIH)=2.005 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 100 steps ----------------------------- | E(kin)+E(total)=-25083.318 E(kin)=4742.096 temperature=189.708 | | Etotal =-29825.414 grad(E)=20.912 E(BOND)=2206.708 E(ANGL)=1381.575 | | E(DIHE)=854.208 E(IMPR)=139.687 E(VDW )=2678.635 E(ELEC)=-38196.352 | | E(HARM)=1065.777 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=33.325 | | 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 100 steps ----------------------- | E(kin)+E(total)=1107.783 E(kin)=429.644 temperature=17.188 | | Etotal =840.260 grad(E)=1.733 E(BOND)=187.697 E(ANGL)=160.723 | | E(DIHE)=7.861 E(IMPR)=11.843 E(VDW )=46.269 E(ELEC)=355.241 | | E(HARM)=288.882 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=3.600 | | 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 1133371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-24555.175 E(kin)=4894.628 temperature=195.810 | | Etotal =-29449.803 grad(E)=21.851 E(BOND)=2275.670 E(ANGL)=1446.219 | | E(DIHE)=861.703 E(IMPR)=139.376 E(VDW )=2721.365 E(ELEC)=-38075.143 | | E(HARM)=1135.262 E(CDIH)=11.463 E(NCS )=0.000 E(NOE )=34.281 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-24692.382 E(kin)=4966.609 temperature=198.689 | | Etotal =-29658.991 grad(E)=21.345 E(BOND)=2256.771 E(ANGL)=1429.429 | | E(DIHE)=862.781 E(IMPR)=139.731 E(VDW )=2710.387 E(ELEC)=-38226.719 | | E(HARM)=1127.101 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=30.923 | | 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)=75.828 E(kin)=136.294 temperature=5.452 | | Etotal =162.252 grad(E)=0.909 E(BOND)=115.014 E(ANGL)=72.854 | | E(DIHE)=2.203 E(IMPR)=4.843 E(VDW )=10.401 E(ELEC)=77.829 | | E(HARM)=22.680 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=2.761 | | E(COUP)=0.000 E(CARB)=0.000 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)=-24953.006 E(kin)=4816.933 temperature=192.701 | | Etotal =-29769.940 grad(E)=21.056 E(BOND)=2223.395 E(ANGL)=1397.527 | | E(DIHE)=857.066 E(IMPR)=139.702 E(VDW )=2689.219 E(ELEC)=-38206.474 | | E(HARM)=1086.219 E(CDIH)=10.883 E(NCS )=0.000 E(NOE )=32.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=924.122 E(kin)=374.775 temperature=14.993 | | Etotal =696.865 grad(E)=1.523 E(BOND)=168.680 E(ANGL)=139.640 | | E(DIHE)=7.691 E(IMPR)=10.066 E(VDW )=41.077 E(ELEC)=293.862 | | E(HARM)=237.996 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=3.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1134422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24792.855 E(kin)=5317.413 temperature=212.723 | | Etotal =-30110.267 grad(E)=20.033 E(BOND)=2036.659 E(ANGL)=1303.801 | | E(DIHE)=851.225 E(IMPR)=134.816 E(VDW )=2705.857 E(ELEC)=-38238.971 | | E(HARM)=1056.314 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=30.791 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-24603.322 E(kin)=5049.447 temperature=202.003 | | Etotal =-29652.769 grad(E)=21.400 E(BOND)=2254.771 E(ANGL)=1428.369 | | E(DIHE)=852.724 E(IMPR)=139.266 E(VDW )=2743.429 E(ELEC)=-38242.083 | | E(HARM)=1124.214 E(CDIH)=11.149 E(NCS )=0.000 E(NOE )=35.390 | | 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 50 steps ----------------------- | E(kin)+E(total)=66.830 E(kin)=107.781 temperature=4.312 | | Etotal =149.544 grad(E)=0.650 E(BOND)=111.711 E(ANGL)=56.639 | | E(DIHE)=2.572 E(IMPR)=1.790 E(VDW )=20.984 E(ELEC)=85.091 | | E(HARM)=23.493 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=5.831 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24865.585 E(kin)=4875.062 temperature=195.027 | | Etotal =-29740.647 grad(E)=21.142 E(BOND)=2231.239 E(ANGL)=1405.237 | | E(DIHE)=855.980 E(IMPR)=139.593 E(VDW )=2702.772 E(ELEC)=-38215.376 | | E(HARM)=1095.717 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=33.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=815.196 E(kin)=344.068 temperature=13.764 | | Etotal =610.230 grad(E)=1.367 E(BOND)=156.985 E(ANGL)=124.920 | | E(DIHE)=7.039 E(IMPR)=8.765 E(VDW )=43.893 E(ELEC)=258.484 | | E(HARM)=207.100 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=4.403 | | 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] : 8.21026 -4.04532 -12.71314 velocity [A/ps] : 0.00691 0.00690 -0.00062 ang. mom. [amu A/ps] : -39602.06271 246709.07447-406629.09403 kin. ener. [Kcal/mol] : 0.04800 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21026 -4.04532 -12.71314 velocity [A/ps] : -0.02959 0.01693 -0.01931 ang. mom. [amu A/ps] : -32956.38140 223979.64648 55144.73711 kin. ener. [Kcal/mol] : 0.76927 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21026 -4.04532 -12.71314 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)=-23772.329 E(kin)=7394.253 temperature=295.807 | | Etotal =-31166.582 grad(E)=19.552 E(BOND)=2036.659 E(ANGL)=1303.801 | | E(DIHE)=851.225 E(IMPR)=134.816 E(VDW )=2705.857 E(ELEC)=-38238.971 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=30.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1133573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18939.670 E(kin)=7120.703 temperature=284.864 | | Etotal =-26060.374 grad(E)=27.960 E(BOND)=3311.383 E(ANGL)=2086.683 | | E(DIHE)=883.474 E(IMPR)=179.641 E(VDW )=2534.254 E(ELEC)=-36871.230 | | E(HARM)=1770.703 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=34.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20930.258 E(kin)=6704.694 temperature=268.221 | | Etotal =-27634.953 grad(E)=25.422 E(BOND)=2832.057 E(ANGL)=1841.686 | | E(DIHE)=859.991 E(IMPR)=156.401 E(VDW )=2709.756 E(ELEC)=-37556.378 | | E(HARM)=1471.845 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=36.339 | | 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)=1580.768 E(kin)=384.496 temperature=15.382 | | Etotal =1358.347 grad(E)=1.780 E(BOND)=228.742 E(ANGL)=205.932 | | E(DIHE)=9.646 E(IMPR)=15.116 E(VDW )=125.840 E(ELEC)=524.026 | | E(HARM)=593.023 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=4.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1132826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-19306.489 E(kin)=7559.735 temperature=302.427 | | Etotal =-26866.225 grad(E)=27.667 E(BOND)=3084.998 E(ANGL)=2087.166 | | E(DIHE)=886.408 E(IMPR)=161.839 E(VDW )=2854.324 E(ELEC)=-37617.269 | | E(HARM)=1612.192 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=48.698 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18999.682 E(kin)=7573.418 temperature=302.975 | | Etotal =-26573.099 grad(E)=27.207 E(BOND)=3101.772 E(ANGL)=2046.889 | | E(DIHE)=885.615 E(IMPR)=178.447 E(VDW )=2688.608 E(ELEC)=-37187.535 | | E(HARM)=1658.518 E(CDIH)=15.770 E(NCS )=0.000 E(NOE )=38.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.652 E(kin)=178.720 temperature=7.150 | | Etotal =265.413 grad(E)=0.942 E(BOND)=159.015 E(ANGL)=106.258 | | E(DIHE)=1.128 E(IMPR)=8.762 E(VDW )=99.460 E(ELEC)=259.092 | | E(HARM)=31.092 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=3.929 | | E(COUP)=0.000 E(CARB)=0.000 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)=-19964.970 E(kin)=7139.056 temperature=285.598 | | Etotal =-27104.026 grad(E)=26.315 E(BOND)=2966.914 E(ANGL)=1944.288 | | E(DIHE)=872.803 E(IMPR)=167.424 E(VDW )=2699.182 E(ELEC)=-37371.956 | | E(HARM)=1565.181 E(CDIH)=14.559 E(NCS )=0.000 E(NOE )=37.578 | | 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 100 steps ----------------------- | E(kin)+E(total)=1481.359 E(kin)=527.787 temperature=21.114 | | Etotal =1113.399 grad(E)=1.680 E(BOND)=238.728 E(ANGL)=193.330 | | E(DIHE)=14.536 E(IMPR)=16.557 E(VDW )=113.911 E(ELEC)=452.634 | | E(HARM)=430.155 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=4.275 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1133412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-19214.327 E(kin)=7361.311 temperature=294.489 | | Etotal =-26575.639 grad(E)=27.222 E(BOND)=3133.589 E(ANGL)=2034.540 | | E(DIHE)=878.849 E(IMPR)=165.408 E(VDW )=2777.314 E(ELEC)=-37251.327 | | E(HARM)=1621.201 E(CDIH)=20.502 E(NCS )=0.000 E(NOE )=44.285 | | 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)=-19323.494 E(kin)=7476.330 temperature=299.091 | | Etotal =-26799.825 grad(E)=26.906 E(BOND)=3056.022 E(ANGL)=2016.629 | | E(DIHE)=881.294 E(IMPR)=164.965 E(VDW )=2769.036 E(ELEC)=-37398.483 | | E(HARM)=1649.222 E(CDIH)=16.864 E(NCS )=0.000 E(NOE )=44.626 | | 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)=60.312 E(kin)=151.209 temperature=6.049 | | Etotal =168.316 grad(E)=0.879 E(BOND)=134.343 E(ANGL)=85.433 | | E(DIHE)=2.020 E(IMPR)=4.993 E(VDW )=32.051 E(ELEC)=109.914 | | E(HARM)=32.940 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=2.184 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19751.145 E(kin)=7251.481 temperature=290.095 | | Etotal =-27002.625 grad(E)=26.512 E(BOND)=2996.617 E(ANGL)=1968.402 | | E(DIHE)=875.633 E(IMPR)=166.604 E(VDW )=2722.467 E(ELEC)=-37380.798 | | E(HARM)=1593.195 E(CDIH)=15.327 E(NCS )=0.000 E(NOE )=39.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1247.238 E(kin)=467.554 temperature=18.704 | | Etotal =925.444 grad(E)=1.489 E(BOND)=213.949 E(ANGL)=168.859 | | E(DIHE)=12.580 E(IMPR)=13.871 E(VDW )=100.386 E(ELEC)=375.191 | | E(HARM)=353.959 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=4.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1133744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19442.319 E(kin)=7907.314 temperature=316.332 | | Etotal =-27349.633 grad(E)=25.437 E(BOND)=2739.972 E(ANGL)=1847.906 | | E(DIHE)=876.782 E(IMPR)=162.128 E(VDW )=2741.580 E(ELEC)=-37390.672 | | E(HARM)=1614.134 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=43.382 | | 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)=-19285.366 E(kin)=7550.636 temperature=302.063 | | Etotal =-26836.003 grad(E)=26.877 E(BOND)=3043.085 E(ANGL)=2015.734 | | E(DIHE)=878.965 E(IMPR)=168.131 E(VDW )=2726.809 E(ELEC)=-37376.938 | | E(HARM)=1651.479 E(CDIH)=17.117 E(NCS )=0.000 E(NOE )=39.616 | | 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 50 steps ----------------------- | E(kin)+E(total)=62.418 E(kin)=128.449 temperature=5.139 | | Etotal =155.798 grad(E)=0.745 E(BOND)=154.732 E(ANGL)=78.186 | | E(DIHE)=1.546 E(IMPR)=2.553 E(VDW )=21.086 E(ELEC)=126.204 | | E(HARM)=19.842 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=4.059 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19634.700 E(kin)=7326.270 temperature=293.087 | | Etotal =-26960.970 grad(E)=26.603 E(BOND)=3008.234 E(ANGL)=1980.235 | | E(DIHE)=876.466 E(IMPR)=166.986 E(VDW )=2723.552 E(ELEC)=-37379.833 | | E(HARM)=1607.766 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=39.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1099.252 E(kin)=429.953 temperature=17.200 | | Etotal =808.461 grad(E)=1.352 E(BOND)=201.795 E(ANGL)=152.753 | | E(DIHE)=11.017 E(IMPR)=12.098 E(VDW )=87.594 E(ELEC)=331.000 | | E(HARM)=307.734 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=4.769 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21005 -4.04805 -12.71091 velocity [A/ps] : 0.01174 -0.01156 0.00024 ang. mom. [amu A/ps] : 41328.00487-114704.96576-361910.26622 kin. ener. [Kcal/mol] : 0.13601 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21005 -4.04805 -12.71091 velocity [A/ps] : 0.01704 0.05424 -0.00167 ang. mom. [amu A/ps] : 312771.83313 352708.19095 359926.79562 kin. ener. [Kcal/mol] : 1.62107 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21005 -4.04805 -12.71091 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)=-18887.509 E(kin)=10076.258 temperature=403.101 | | Etotal =-28963.768 grad(E)=24.851 E(BOND)=2739.972 E(ANGL)=1847.906 | | E(DIHE)=876.782 E(IMPR)=162.128 E(VDW )=2741.580 E(ELEC)=-37390.672 | | E(HARM)=0.000 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=43.382 | | 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 1133051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13521.410 E(kin)=9601.205 temperature=384.096 | | Etotal =-23122.615 grad(E)=32.028 E(BOND)=4191.898 E(ANGL)=2673.879 | | E(DIHE)=890.739 E(IMPR)=202.980 E(VDW )=2530.121 E(ELEC)=-35999.515 | | E(HARM)=2311.309 E(CDIH)=24.149 E(NCS )=0.000 E(NOE )=51.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15810.324 E(kin)=9110.702 temperature=364.474 | | Etotal =-24921.027 grad(E)=29.830 E(BOND)=3590.036 E(ANGL)=2408.313 | | E(DIHE)=881.917 E(IMPR)=178.566 E(VDW )=2694.678 E(ELEC)=-36670.455 | | E(HARM)=1928.557 E(CDIH)=17.124 E(NCS )=0.000 E(NOE )=50.236 | | 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)=1792.538 E(kin)=423.871 temperature=16.957 | | Etotal =1586.206 grad(E)=1.631 E(BOND)=272.118 E(ANGL)=219.149 | | E(DIHE)=3.587 E(IMPR)=14.822 E(VDW )=161.044 E(ELEC)=588.692 | | E(HARM)=787.281 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=4.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1132867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14051.606 E(kin)=10034.166 temperature=401.417 | | Etotal =-24085.772 grad(E)=32.082 E(BOND)=3974.930 E(ANGL)=2724.638 | | E(DIHE)=895.165 E(IMPR)=194.569 E(VDW )=2927.798 E(ELEC)=-36958.597 | | E(HARM)=2081.716 E(CDIH)=24.826 E(NCS )=0.000 E(NOE )=49.182 | | 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)=-13607.857 E(kin)=10100.545 temperature=404.072 | | Etotal =-23708.402 grad(E)=31.621 E(BOND)=3921.642 E(ANGL)=2644.662 | | E(DIHE)=895.392 E(IMPR)=198.434 E(VDW )=2675.517 E(ELEC)=-36252.270 | | E(HARM)=2147.783 E(CDIH)=18.054 E(NCS )=0.000 E(NOE )=42.385 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.444 E(kin)=196.985 temperature=7.880 | | Etotal =340.231 grad(E)=0.808 E(BOND)=189.362 E(ANGL)=114.075 | | E(DIHE)=3.037 E(IMPR)=3.388 E(VDW )=118.191 E(ELEC)=356.290 | | E(HARM)=49.266 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=5.659 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14709.091 E(kin)=9605.624 temperature=384.273 | | Etotal =-24314.714 grad(E)=30.725 E(BOND)=3755.839 E(ANGL)=2526.487 | | E(DIHE)=888.654 E(IMPR)=188.500 E(VDW )=2685.098 E(ELEC)=-36461.362 | | E(HARM)=2038.170 E(CDIH)=17.589 E(NCS )=0.000 E(NOE )=46.311 | | E(COUP)=0.000 E(CARB)=0.000 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)=1686.698 E(kin)=595.132 temperature=23.808 | | Etotal =1297.504 grad(E)=1.568 E(BOND)=287.130 E(ANGL)=210.914 | | E(DIHE)=7.512 E(IMPR)=14.638 E(VDW )=141.576 E(ELEC)=529.594 | | E(HARM)=568.449 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=6.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1132483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13845.504 E(kin)=9865.936 temperature=394.687 | | Etotal =-23711.440 grad(E)=31.861 E(BOND)=3839.622 E(ANGL)=2695.194 | | E(DIHE)=897.903 E(IMPR)=196.498 E(VDW )=2665.356 E(ELEC)=-36249.994 | | E(HARM)=2184.942 E(CDIH)=20.584 E(NCS )=0.000 E(NOE )=38.455 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14027.332 E(kin)=9958.693 temperature=398.397 | | Etotal =-23986.025 grad(E)=31.272 E(BOND)=3845.774 E(ANGL)=2622.524 | | E(DIHE)=895.069 E(IMPR)=190.775 E(VDW )=2759.824 E(ELEC)=-36525.899 | | E(HARM)=2163.646 E(CDIH)=17.909 E(NCS )=0.000 E(NOE )=44.353 | | 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)=105.995 E(kin)=151.182 temperature=6.048 | | Etotal =197.074 grad(E)=0.773 E(BOND)=157.128 E(ANGL)=95.644 | | E(DIHE)=2.475 E(IMPR)=4.631 E(VDW )=72.647 E(ELEC)=162.507 | | E(HARM)=39.713 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=4.350 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14481.838 E(kin)=9723.313 temperature=388.981 | | Etotal =-24205.151 grad(E)=30.908 E(BOND)=3785.817 E(ANGL)=2558.500 | | E(DIHE)=890.793 E(IMPR)=189.258 E(VDW )=2710.006 E(ELEC)=-36482.875 | | E(HARM)=2079.995 E(CDIH)=17.696 E(NCS )=0.000 E(NOE )=45.658 | | 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 150 steps ----------------------- | E(kin)+E(total)=1415.509 E(kin)=521.001 temperature=20.843 | | Etotal =1076.708 grad(E)=1.380 E(BOND)=254.931 E(ANGL)=186.428 | | E(DIHE)=6.987 E(IMPR)=12.294 E(VDW )=127.917 E(ELEC)=443.518 | | E(HARM)=468.452 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=5.807 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1132931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14078.586 E(kin)=10391.539 temperature=415.714 | | Etotal =-24470.125 grad(E)=29.895 E(BOND)=3602.318 E(ANGL)=2472.430 | | E(DIHE)=890.301 E(IMPR)=180.319 E(VDW )=2774.119 E(ELEC)=-36521.968 | | E(HARM)=2059.078 E(CDIH)=18.354 E(NCS )=0.000 E(NOE )=54.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13898.601 E(kin)=10048.086 temperature=401.974 | | Etotal =-23946.687 grad(E)=31.318 E(BOND)=3853.191 E(ANGL)=2608.740 | | E(DIHE)=894.849 E(IMPR)=180.924 E(VDW )=2733.946 E(ELEC)=-36458.113 | | E(HARM)=2176.632 E(CDIH)=18.166 E(NCS )=0.000 E(NOE )=44.976 | | 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)=87.397 E(kin)=145.656 temperature=5.827 | | Etotal =184.658 grad(E)=0.705 E(BOND)=176.000 E(ANGL)=86.440 | | E(DIHE)=4.567 E(IMPR)=4.522 E(VDW )=46.327 E(ELEC)=159.829 | | E(HARM)=51.803 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=5.080 | | 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)=-14336.029 E(kin)=9804.507 temperature=392.229 | | Etotal =-24140.535 grad(E)=31.010 E(BOND)=3802.661 E(ANGL)=2571.060 | | E(DIHE)=891.807 E(IMPR)=187.175 E(VDW )=2715.991 E(ELEC)=-36476.684 | | E(HARM)=2104.154 E(CDIH)=17.813 E(NCS )=0.000 E(NOE )=45.488 | | 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 200 steps ----------------------- | E(kin)+E(total)=1252.374 E(kin)=478.186 temperature=19.130 | | Etotal =943.676 grad(E)=1.259 E(BOND)=239.452 E(ANGL)=168.546 | | E(DIHE)=6.701 E(IMPR)=11.467 E(VDW )=113.649 E(ELEC)=392.470 | | E(HARM)=408.665 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=5.641 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21252 -4.04775 -12.71213 velocity [A/ps] : 0.00044 0.00100 -0.02901 ang. mom. [amu A/ps] : 115832.24523 532592.06410-284104.87757 kin. ener. [Kcal/mol] : 0.42243 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21252 -4.04775 -12.71213 velocity [A/ps] : -0.02894 -0.01505 -0.04610 ang. mom. [amu A/ps] :-256053.20511 208013.83193 40776.16476 kin. ener. [Kcal/mol] : 1.59813 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21252 -4.04775 -12.71213 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)=-14201.320 E(kin)=12327.883 temperature=493.177 | | Etotal =-26529.203 grad(E)=29.299 E(BOND)=3602.318 E(ANGL)=2472.430 | | E(DIHE)=890.301 E(IMPR)=180.319 E(VDW )=2774.119 E(ELEC)=-36521.968 | | E(HARM)=0.000 E(CDIH)=18.354 E(NCS )=0.000 E(NOE )=54.924 | | 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 1132182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8129.056 E(kin)=12151.390 temperature=486.116 | | Etotal =-20280.445 grad(E)=35.961 E(BOND)=4844.956 E(ANGL)=3214.966 | | E(DIHE)=914.612 E(IMPR)=218.475 E(VDW )=2414.420 E(ELEC)=-34927.522 | | E(HARM)=2964.569 E(CDIH)=26.126 E(NCS )=0.000 E(NOE )=48.953 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10768.122 E(kin)=11499.605 temperature=460.042 | | Etotal =-22267.727 grad(E)=33.645 E(BOND)=4311.189 E(ANGL)=2979.714 | | E(DIHE)=900.026 E(IMPR)=190.451 E(VDW )=2704.398 E(ELEC)=-35796.262 | | E(HARM)=2365.251 E(CDIH)=21.470 E(NCS )=0.000 E(NOE )=56.037 | | 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)=2033.980 E(kin)=465.393 temperature=18.618 | | Etotal =1828.458 grad(E)=1.611 E(BOND)=274.573 E(ANGL)=238.791 | | E(DIHE)=5.696 E(IMPR)=17.556 E(VDW )=215.026 E(ELEC)=598.224 | | E(HARM)=1005.077 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=2.714 | | 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 1130837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8407.928 E(kin)=12642.375 temperature=505.758 | | Etotal =-21050.303 grad(E)=35.807 E(BOND)=4759.242 E(ANGL)=3293.962 | | E(DIHE)=923.172 E(IMPR)=207.053 E(VDW )=2805.325 E(ELEC)=-35732.093 | | E(HARM)=2626.874 E(CDIH)=15.594 E(NCS )=0.000 E(NOE )=50.569 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8094.930 E(kin)=12559.118 temperature=502.428 | | Etotal =-20654.048 grad(E)=35.551 E(BOND)=4706.373 E(ANGL)=3259.434 | | E(DIHE)=920.548 E(IMPR)=214.031 E(VDW )=2614.788 E(ELEC)=-35139.463 | | E(HARM)=2704.494 E(CDIH)=17.768 E(NCS )=0.000 E(NOE )=47.979 | | 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)=158.415 E(kin)=176.726 temperature=7.070 | | Etotal =269.165 grad(E)=0.705 E(BOND)=147.923 E(ANGL)=100.667 | | E(DIHE)=2.678 E(IMPR)=7.181 E(VDW )=112.808 E(ELEC)=257.554 | | E(HARM)=96.821 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=2.069 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9431.526 E(kin)=12029.362 temperature=481.235 | | Etotal =-21460.888 grad(E)=34.598 E(BOND)=4508.781 E(ANGL)=3119.574 | | E(DIHE)=910.287 E(IMPR)=202.241 E(VDW )=2659.593 E(ELEC)=-35467.863 | | E(HARM)=2534.872 E(CDIH)=19.619 E(NCS )=0.000 E(NOE )=52.008 | | E(COUP)=0.000 E(CARB)=0.000 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)=1966.615 E(kin)=636.045 temperature=25.445 | | Etotal =1535.853 grad(E)=1.567 E(BOND)=296.105 E(ANGL)=230.517 | | E(DIHE)=11.185 E(IMPR)=17.857 E(VDW )=177.450 E(ELEC)=565.641 | | E(HARM)=733.858 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=4.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1131009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8437.153 E(kin)=12322.655 temperature=492.968 | | Etotal =-20759.809 grad(E)=35.496 E(BOND)=4673.850 E(ANGL)=3279.064 | | E(DIHE)=931.239 E(IMPR)=210.574 E(VDW )=2782.995 E(ELEC)=-35436.337 | | E(HARM)=2701.262 E(CDIH)=33.025 E(NCS )=0.000 E(NOE )=64.520 | | 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)=-8510.940 E(kin)=12492.024 temperature=499.743 | | Etotal =-21002.964 grad(E)=35.227 E(BOND)=4628.372 E(ANGL)=3189.933 | | E(DIHE)=927.450 E(IMPR)=205.861 E(VDW )=2731.683 E(ELEC)=-35426.052 | | E(HARM)=2665.797 E(CDIH)=20.164 E(NCS )=0.000 E(NOE )=53.830 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.963 E(kin)=125.138 temperature=5.006 | | Etotal =131.140 grad(E)=0.567 E(BOND)=110.441 E(ANGL)=91.391 | | E(DIHE)=2.819 E(IMPR)=6.968 E(VDW )=54.836 E(ELEC)=102.167 | | E(HARM)=29.208 E(CDIH)=3.220 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9124.664 E(kin)=12183.583 temperature=487.404 | | Etotal =-21308.246 grad(E)=34.807 E(BOND)=4548.645 E(ANGL)=3143.027 | | E(DIHE)=916.008 E(IMPR)=203.447 E(VDW )=2683.623 E(ELEC)=-35453.926 | | E(HARM)=2578.514 E(CDIH)=19.800 E(NCS )=0.000 E(NOE )=52.615 | | 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 150 steps ----------------------- | E(kin)+E(total)=1663.466 E(kin)=567.882 temperature=22.718 | | Etotal =1274.713 grad(E)=1.353 E(BOND)=256.313 E(ANGL)=198.267 | | E(DIHE)=12.309 E(IMPR)=15.221 E(VDW )=152.150 E(ELEC)=466.012 | | E(HARM)=602.599 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=5.290 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1132099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8588.083 E(kin)=12844.762 temperature=513.855 | | Etotal =-21432.846 grad(E)=33.896 E(BOND)=4381.327 E(ANGL)=3058.745 | | E(DIHE)=915.099 E(IMPR)=210.737 E(VDW )=2831.415 E(ELEC)=-35453.820 | | E(HARM)=2557.424 E(CDIH)=15.647 E(NCS )=0.000 E(NOE )=50.578 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8459.675 E(kin)=12534.816 temperature=501.455 | | Etotal =-20994.491 grad(E)=35.193 E(BOND)=4627.185 E(ANGL)=3227.158 | | E(DIHE)=923.426 E(IMPR)=206.044 E(VDW )=2788.241 E(ELEC)=-35518.482 | | E(HARM)=2679.039 E(CDIH)=20.275 E(NCS )=0.000 E(NOE )=52.623 | | 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 50 steps ----------------------- | E(kin)+E(total)=69.144 E(kin)=133.714 temperature=5.349 | | Etotal =160.370 grad(E)=0.667 E(BOND)=132.700 E(ANGL)=89.244 | | E(DIHE)=4.331 E(IMPR)=5.006 E(VDW )=25.397 E(ELEC)=109.938 | | E(HARM)=58.610 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=4.672 | | 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)=-8958.417 E(kin)=12271.391 temperature=490.917 | | Etotal =-21229.808 grad(E)=34.904 E(BOND)=4568.280 E(ANGL)=3164.060 | | E(DIHE)=917.863 E(IMPR)=204.097 E(VDW )=2709.778 E(ELEC)=-35470.065 | | E(HARM)=2603.645 E(CDIH)=19.919 E(NCS )=0.000 E(NOE )=52.617 | | 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 200 steps ----------------------- | E(kin)+E(total)=1469.506 E(kin)=519.104 temperature=20.767 | | Etotal =1115.149 grad(E)=1.230 E(BOND)=234.160 E(ANGL)=181.109 | | E(DIHE)=11.342 E(IMPR)=13.465 E(VDW )=139.913 E(ELEC)=408.263 | | E(HARM)=524.498 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=5.142 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : -0.01804 -0.01529 0.01735 ang. mom. [amu A/ps] : 2797.75753-183900.37433-175894.99372 kin. ener. [Kcal/mol] : 0.43091 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8386 SELRPN: 0 atoms have been selected out of 8386 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.03410 0.05016 0.02404 ang. mom. [amu A/ps] : 189208.54443 100620.67334 275972.20201 kin. ener. [Kcal/mol] : 2.13306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 1131434 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)=-9777.159 E(kin)=12382.913 temperature=495.378 | | Etotal =-22160.072 grad(E)=33.371 E(BOND)=4381.327 E(ANGL)=3058.745 | | E(DIHE)=2745.297 E(IMPR)=210.737 E(VDW )=2831.415 E(ELEC)=-35453.820 | | E(HARM)=0.000 E(CDIH)=15.647 E(NCS )=0.000 E(NOE )=50.578 | | 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 1131307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7891.760 E(kin)=12337.484 temperature=493.561 | | Etotal =-20229.244 grad(E)=34.766 E(BOND)=4511.403 E(ANGL)=3452.410 | | E(DIHE)=2520.642 E(IMPR)=255.138 E(VDW )=2066.364 E(ELEC)=-33118.224 | | E(HARM)=0.000 E(CDIH)=22.182 E(NCS )=0.000 E(NOE )=60.840 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8840.933 E(kin)=12264.318 temperature=490.634 | | Etotal =-21105.252 grad(E)=34.192 E(BOND)=4490.520 E(ANGL)=3330.551 | | E(DIHE)=2584.736 E(IMPR)=239.248 E(VDW )=2718.981 E(ELEC)=-34561.285 | | E(HARM)=0.000 E(CDIH)=22.979 E(NCS )=0.000 E(NOE )=69.019 | | 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 50 steps ----------------------- | E(kin)+E(total)=616.235 E(kin)=141.618 temperature=5.665 | | Etotal =630.585 grad(E)=0.493 E(BOND)=120.754 E(ANGL)=106.966 | | E(DIHE)=62.950 E(IMPR)=13.052 E(VDW )=322.073 E(ELEC)=797.654 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=15.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1124844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6596.127 E(kin)=12318.930 temperature=492.819 | | Etotal =-18915.057 grad(E)=36.007 E(BOND)=4582.164 E(ANGL)=3804.459 | | E(DIHE)=2537.460 E(IMPR)=291.620 E(VDW )=1089.216 E(ELEC)=-31319.479 | | E(HARM)=0.000 E(CDIH)=26.303 E(NCS )=0.000 E(NOE )=73.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7228.748 E(kin)=12342.177 temperature=493.749 | | Etotal =-19570.925 grad(E)=35.152 E(BOND)=4611.344 E(ANGL)=3587.749 | | E(DIHE)=2517.163 E(IMPR)=271.983 E(VDW )=1496.034 E(ELEC)=-32149.625 | | E(HARM)=0.000 E(CDIH)=26.796 E(NCS )=0.000 E(NOE )=67.631 | | 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)=359.524 E(kin)=108.310 temperature=4.333 | | Etotal =374.256 grad(E)=0.384 E(BOND)=111.536 E(ANGL)=98.458 | | E(DIHE)=13.148 E(IMPR)=12.844 E(VDW )=277.150 E(ELEC)=524.642 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=6.359 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8034.840 E(kin)=12303.248 temperature=492.191 | | Etotal =-20338.088 grad(E)=34.672 E(BOND)=4550.932 E(ANGL)=3459.150 | | E(DIHE)=2550.950 E(IMPR)=255.615 E(VDW )=2107.507 E(ELEC)=-33355.455 | | E(HARM)=0.000 E(CDIH)=24.888 E(NCS )=0.000 E(NOE )=68.325 | | 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 100 steps ----------------------- | E(kin)+E(total)=950.940 E(kin)=131.943 temperature=5.278 | | Etotal =925.954 grad(E)=0.652 E(BOND)=130.998 E(ANGL)=164.638 | | E(DIHE)=56.651 E(IMPR)=20.870 E(VDW )=681.301 E(ELEC)=1381.947 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=11.712 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1113144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6099.384 E(kin)=12546.555 temperature=501.925 | | Etotal =-18645.939 grad(E)=36.293 E(BOND)=4513.728 E(ANGL)=3905.431 | | E(DIHE)=2577.391 E(IMPR)=314.676 E(VDW )=899.900 E(ELEC)=-30953.357 | | E(HARM)=0.000 E(CDIH)=29.766 E(NCS )=0.000 E(NOE )=66.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6276.052 E(kin)=12447.008 temperature=497.943 | | Etotal =-18723.060 grad(E)=35.752 E(BOND)=4715.971 E(ANGL)=3755.094 | | E(DIHE)=2571.711 E(IMPR)=295.077 E(VDW )=1005.124 E(ELEC)=-31151.469 | | E(HARM)=0.000 E(CDIH)=22.551 E(NCS )=0.000 E(NOE )=62.880 | | 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)=133.059 E(kin)=120.719 temperature=4.829 | | Etotal =153.178 grad(E)=0.504 E(BOND)=121.315 E(ANGL)=80.027 | | E(DIHE)=15.281 E(IMPR)=9.543 E(VDW )=46.220 E(ELEC)=122.936 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=7.140 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7448.578 E(kin)=12351.168 temperature=494.108 | | Etotal =-19799.746 grad(E)=35.032 E(BOND)=4605.945 E(ANGL)=3557.798 | | E(DIHE)=2557.870 E(IMPR)=268.769 E(VDW )=1740.046 E(ELEC)=-32620.793 | | E(HARM)=0.000 E(CDIH)=24.109 E(NCS )=0.000 E(NOE )=66.510 | | 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 150 steps ----------------------- | E(kin)+E(total)=1138.494 E(kin)=145.108 temperature=5.805 | | Etotal =1076.588 grad(E)=0.792 E(BOND)=149.663 E(ANGL)=199.168 | | E(DIHE)=48.096 E(IMPR)=25.822 E(VDW )=761.718 E(ELEC)=1535.474 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=10.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1098224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5920.843 E(kin)=12477.320 temperature=499.155 | | Etotal =-18398.163 grad(E)=36.324 E(BOND)=4774.383 E(ANGL)=3764.263 | | E(DIHE)=2546.018 E(IMPR)=317.622 E(VDW )=893.237 E(ELEC)=-30804.312 | | E(HARM)=0.000 E(CDIH)=29.707 E(NCS )=0.000 E(NOE )=80.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5979.093 E(kin)=12477.097 temperature=499.146 | | Etotal =-18456.190 grad(E)=35.975 E(BOND)=4749.480 E(ANGL)=3756.775 | | E(DIHE)=2583.627 E(IMPR)=318.272 E(VDW )=871.018 E(ELEC)=-30828.009 | | E(HARM)=0.000 E(CDIH)=23.987 E(NCS )=0.000 E(NOE )=68.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.317 E(kin)=129.347 temperature=5.175 | | Etotal =143.872 grad(E)=0.631 E(BOND)=121.794 E(ANGL)=95.314 | | E(DIHE)=14.392 E(IMPR)=2.980 E(VDW )=16.554 E(ELEC)=100.154 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=6.752 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7081.206 E(kin)=12382.650 temperature=495.368 | | Etotal =-19463.857 grad(E)=35.268 E(BOND)=4641.829 E(ANGL)=3607.542 | | E(DIHE)=2564.309 E(IMPR)=281.145 E(VDW )=1522.789 E(ELEC)=-32172.597 | | E(HARM)=0.000 E(CDIH)=24.078 E(NCS )=0.000 E(NOE )=67.047 | | 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 200 steps ----------------------- | E(kin)+E(total)=1174.114 E(kin)=151.487 temperature=6.060 | | Etotal =1101.326 grad(E)=0.858 E(BOND)=156.111 E(ANGL)=198.609 | | E(DIHE)=43.716 E(IMPR)=31.012 E(VDW )=759.494 E(ELEC)=1540.586 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=9.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-5923.242 E(kin)=12599.890 temperature=504.059 | | Etotal =-18523.131 grad(E)=35.253 E(BOND)=4699.412 E(ANGL)=3688.096 | | E(DIHE)=2532.066 E(IMPR)=301.428 E(VDW )=817.372 E(ELEC)=-30670.150 | | E(HARM)=0.000 E(CDIH)=33.827 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5964.738 E(kin)=12495.502 temperature=499.883 | | Etotal =-18460.239 grad(E)=36.002 E(BOND)=4744.272 E(ANGL)=3757.877 | | E(DIHE)=2532.509 E(IMPR)=310.393 E(VDW )=824.565 E(ELEC)=-30728.279 | | E(HARM)=0.000 E(CDIH)=28.187 E(NCS )=0.000 E(NOE )=70.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.549 E(kin)=131.640 temperature=5.266 | | Etotal =143.890 grad(E)=0.657 E(BOND)=116.821 E(ANGL)=98.649 | | E(DIHE)=7.160 E(IMPR)=6.211 E(VDW )=51.399 E(ELEC)=91.909 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=8.819 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-6857.913 E(kin)=12405.221 temperature=496.271 | | Etotal =-19263.133 grad(E)=35.415 E(BOND)=4662.317 E(ANGL)=3637.609 | | E(DIHE)=2557.949 E(IMPR)=286.995 E(VDW )=1383.144 E(ELEC)=-31883.734 | | E(HARM)=0.000 E(CDIH)=24.900 E(NCS )=0.000 E(NOE )=67.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=1141.347 E(kin)=154.474 temperature=6.180 | | Etotal =1065.662 grad(E)=0.873 E(BOND)=154.613 E(ANGL)=192.663 | | E(DIHE)=41.242 E(IMPR)=30.233 E(VDW )=734.844 E(ELEC)=1494.718 | | E(HARM)=0.000 E(CDIH)=5.953 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 1078240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-5642.016 E(kin)=12482.329 temperature=499.356 | | Etotal =-18124.345 grad(E)=35.999 E(BOND)=4983.047 E(ANGL)=3704.042 | | E(DIHE)=2534.741 E(IMPR)=312.611 E(VDW )=858.120 E(ELEC)=-30625.721 | | E(HARM)=0.000 E(CDIH)=22.566 E(NCS )=0.000 E(NOE )=86.248 | | 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)=-5771.194 E(kin)=12463.448 temperature=498.600 | | Etotal =-18234.642 grad(E)=36.183 E(BOND)=4773.660 E(ANGL)=3768.533 | | E(DIHE)=2530.837 E(IMPR)=306.218 E(VDW )=854.143 E(ELEC)=-30579.920 | | E(HARM)=0.000 E(CDIH)=31.071 E(NCS )=0.000 E(NOE )=80.816 | | 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)=90.798 E(kin)=106.588 temperature=4.264 | | Etotal =139.559 grad(E)=0.484 E(BOND)=124.474 E(ANGL)=90.870 | | E(DIHE)=5.661 E(IMPR)=12.771 E(VDW )=63.025 E(ELEC)=92.348 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=8.478 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-6676.793 E(kin)=12414.925 temperature=496.659 | | Etotal =-19091.718 grad(E)=35.543 E(BOND)=4680.874 E(ANGL)=3659.430 | | E(DIHE)=2553.430 E(IMPR)=290.198 E(VDW )=1294.978 E(ELEC)=-31666.431 | | E(HARM)=0.000 E(CDIH)=25.929 E(NCS )=0.000 E(NOE )=69.874 | | 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 300 steps ----------------------- | E(kin)+E(total)=1118.462 E(kin)=149.163 temperature=5.967 | | Etotal =1047.151 grad(E)=0.869 E(BOND)=155.644 E(ANGL)=186.251 | | E(DIHE)=39.049 E(IMPR)=28.986 E(VDW )=699.661 E(ELEC)=1448.911 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=10.767 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1073611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-5731.384 E(kin)=12595.437 temperature=503.880 | | Etotal =-18326.821 grad(E)=35.703 E(BOND)=4756.459 E(ANGL)=3762.490 | | E(DIHE)=2540.408 E(IMPR)=313.647 E(VDW )=953.039 E(ELEC)=-30737.234 | | E(HARM)=0.000 E(CDIH)=18.538 E(NCS )=0.000 E(NOE )=65.832 | | 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)=-5686.208 E(kin)=12511.469 temperature=500.521 | | Etotal =-18197.677 grad(E)=36.243 E(BOND)=4770.585 E(ANGL)=3763.339 | | E(DIHE)=2535.008 E(IMPR)=308.930 E(VDW )=928.597 E(ELEC)=-30607.635 | | E(HARM)=0.000 E(CDIH)=28.420 E(NCS )=0.000 E(NOE )=75.078 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.326 E(kin)=99.244 temperature=3.970 | | Etotal =101.026 grad(E)=0.400 E(BOND)=114.536 E(ANGL)=67.953 | | E(DIHE)=4.706 E(IMPR)=8.689 E(VDW )=27.385 E(ELEC)=75.456 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=11.612 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-6535.281 E(kin)=12428.717 temperature=497.211 | | Etotal =-18963.998 grad(E)=35.643 E(BOND)=4693.690 E(ANGL)=3674.274 | | E(DIHE)=2550.799 E(IMPR)=292.874 E(VDW )=1242.638 E(ELEC)=-31515.175 | | E(HARM)=0.000 E(CDIH)=26.285 E(NCS )=0.000 E(NOE )=70.617 | | 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 350 steps ----------------------- | E(kin)+E(total)=1092.036 E(kin)=147.035 temperature=5.882 | | Etotal =1019.417 grad(E)=0.855 E(BOND)=153.700 E(ANGL)=178.088 | | E(DIHE)=36.766 E(IMPR)=27.819 E(VDW )=660.407 E(ELEC)=1391.949 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=11.043 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1070883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-5606.756 E(kin)=12431.192 temperature=497.310 | | Etotal =-18037.948 grad(E)=36.263 E(BOND)=4932.239 E(ANGL)=3798.892 | | E(DIHE)=2532.704 E(IMPR)=317.068 E(VDW )=904.290 E(ELEC)=-30608.942 | | E(HARM)=0.000 E(CDIH)=19.396 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5681.979 E(kin)=12482.121 temperature=499.347 | | Etotal =-18164.100 grad(E)=36.223 E(BOND)=4757.990 E(ANGL)=3824.715 | | E(DIHE)=2534.899 E(IMPR)=317.978 E(VDW )=882.591 E(ELEC)=-30578.640 | | E(HARM)=0.000 E(CDIH)=27.071 E(NCS )=0.000 E(NOE )=69.297 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.097 E(kin)=90.667 temperature=3.627 | | Etotal =95.671 grad(E)=0.280 E(BOND)=113.529 E(ANGL)=57.536 | | E(DIHE)=9.330 E(IMPR)=8.143 E(VDW )=23.077 E(ELEC)=69.051 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=4.517 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-6428.618 E(kin)=12435.393 temperature=497.478 | | Etotal =-18864.011 grad(E)=35.715 E(BOND)=4701.728 E(ANGL)=3693.079 | | E(DIHE)=2548.811 E(IMPR)=296.012 E(VDW )=1197.632 E(ELEC)=-31398.108 | | E(HARM)=0.000 E(CDIH)=26.383 E(NCS )=0.000 E(NOE )=70.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=1059.831 E(kin)=142.325 temperature=5.694 | | Etotal =990.170 grad(E)=0.828 E(BOND)=150.779 E(ANGL)=175.044 | | E(DIHE)=34.947 E(IMPR)=27.466 E(VDW )=629.179 E(ELEC)=1338.603 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=10.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1069626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-5612.992 E(kin)=12549.869 temperature=502.057 | | Etotal =-18162.861 grad(E)=36.172 E(BOND)=4818.719 E(ANGL)=3804.839 | | E(DIHE)=2561.005 E(IMPR)=324.934 E(VDW )=1082.286 E(ELEC)=-30844.703 | | E(HARM)=0.000 E(CDIH)=28.941 E(NCS )=0.000 E(NOE )=61.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5564.295 E(kin)=12503.066 temperature=500.185 | | Etotal =-18067.361 grad(E)=36.313 E(BOND)=4769.476 E(ANGL)=3810.127 | | E(DIHE)=2544.962 E(IMPR)=323.920 E(VDW )=971.825 E(ELEC)=-30581.061 | | E(HARM)=0.000 E(CDIH)=26.343 E(NCS )=0.000 E(NOE )=67.048 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.186 E(kin)=69.401 temperature=2.776 | | Etotal =74.300 grad(E)=0.158 E(BOND)=102.461 E(ANGL)=47.882 | | E(DIHE)=8.070 E(IMPR)=12.881 E(VDW )=61.025 E(ELEC)=113.786 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=13.589 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-6332.582 E(kin)=12442.912 temperature=497.779 | | Etotal =-18775.494 grad(E)=35.782 E(BOND)=4709.255 E(ANGL)=3706.085 | | E(DIHE)=2548.383 E(IMPR)=299.113 E(VDW )=1172.542 E(ELEC)=-31307.325 | | E(HARM)=0.000 E(CDIH)=26.378 E(NCS )=0.000 E(NOE )=70.074 | | 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 450 steps ----------------------- | E(kin)+E(total)=1035.540 E(kin)=137.816 temperature=5.513 | | Etotal =966.848 grad(E)=0.805 E(BOND)=147.743 E(ANGL)=169.834 | | E(DIHE)=33.080 E(IMPR)=27.675 E(VDW )=597.771 E(ELEC)=1288.462 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=10.906 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1069969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-5734.639 E(kin)=12482.329 temperature=499.356 | | Etotal =-18216.968 grad(E)=36.268 E(BOND)=4916.183 E(ANGL)=3670.495 | | E(DIHE)=2526.521 E(IMPR)=318.399 E(VDW )=1044.529 E(ELEC)=-30813.263 | | E(HARM)=0.000 E(CDIH)=27.365 E(NCS )=0.000 E(NOE )=92.803 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5660.625 E(kin)=12512.008 temperature=500.543 | | Etotal =-18172.632 grad(E)=36.251 E(BOND)=4761.204 E(ANGL)=3773.129 | | E(DIHE)=2538.830 E(IMPR)=330.422 E(VDW )=1123.677 E(ELEC)=-30794.521 | | E(HARM)=0.000 E(CDIH)=28.159 E(NCS )=0.000 E(NOE )=66.468 | | 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 50 steps ----------------------- | E(kin)+E(total)=40.080 E(kin)=64.273 temperature=2.571 | | Etotal =74.264 grad(E)=0.162 E(BOND)=103.905 E(ANGL)=50.731 | | E(DIHE)=7.929 E(IMPR)=10.198 E(VDW )=48.278 E(ELEC)=70.945 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=13.778 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6265.386 E(kin)=12449.821 temperature=498.055 | | Etotal =-18715.208 grad(E)=35.829 E(BOND)=4714.450 E(ANGL)=3712.789 | | E(DIHE)=2547.428 E(IMPR)=302.244 E(VDW )=1167.656 E(ELEC)=-31256.044 | | E(HARM)=0.000 E(CDIH)=26.556 E(NCS )=0.000 E(NOE )=69.713 | | 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 500 steps ----------------------- | E(kin)+E(total)=1002.949 E(kin)=133.928 temperature=5.358 | | Etotal =935.188 grad(E)=0.778 E(BOND)=144.802 E(ANGL)=163.160 | | E(DIHE)=31.613 E(IMPR)=28.071 E(VDW )=567.490 E(ELEC)=1232.190 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=11.279 | | 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 1070295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-5634.755 E(kin)=12468.870 temperature=498.817 | | Etotal =-18103.624 grad(E)=35.890 E(BOND)=4729.379 E(ANGL)=3761.363 | | E(DIHE)=2512.336 E(IMPR)=336.987 E(VDW )=997.206 E(ELEC)=-30539.315 | | E(HARM)=0.000 E(CDIH)=24.488 E(NCS )=0.000 E(NOE )=73.932 | | 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)=-5697.100 E(kin)=12484.402 temperature=499.439 | | Etotal =-18181.502 grad(E)=36.213 E(BOND)=4770.345 E(ANGL)=3746.450 | | E(DIHE)=2524.307 E(IMPR)=321.469 E(VDW )=1061.266 E(ELEC)=-30710.892 | | E(HARM)=0.000 E(CDIH)=27.036 E(NCS )=0.000 E(NOE )=78.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.468 E(kin)=68.232 temperature=2.730 | | Etotal =76.053 grad(E)=0.268 E(BOND)=92.256 E(ANGL)=43.260 | | E(DIHE)=9.765 E(IMPR)=10.914 E(VDW )=42.187 E(ELEC)=104.254 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=4.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-6213.724 E(kin)=12452.965 temperature=498.181 | | Etotal =-18666.689 grad(E)=35.864 E(BOND)=4719.531 E(ANGL)=3715.849 | | E(DIHE)=2545.326 E(IMPR)=303.992 E(VDW )=1157.984 E(ELEC)=-31206.485 | | E(HARM)=0.000 E(CDIH)=26.600 E(NCS )=0.000 E(NOE )=70.514 | | 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 550 steps ----------------------- | E(kin)+E(total)=970.176 E(kin)=129.723 temperature=5.190 | | Etotal =905.061 grad(E)=0.755 E(BOND)=141.751 E(ANGL)=156.412 | | E(DIHE)=31.006 E(IMPR)=27.526 E(VDW )=542.094 E(ELEC)=1185.670 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=11.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1070903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-5645.529 E(kin)=12466.352 temperature=498.716 | | Etotal =-18111.881 grad(E)=35.843 E(BOND)=4839.445 E(ANGL)=3668.419 | | E(DIHE)=2496.950 E(IMPR)=332.800 E(VDW )=978.371 E(ELEC)=-30558.404 | | E(HARM)=0.000 E(CDIH)=34.000 E(NCS )=0.000 E(NOE )=96.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5591.702 E(kin)=12499.607 temperature=500.047 | | Etotal =-18091.309 grad(E)=36.215 E(BOND)=4758.553 E(ANGL)=3790.752 | | E(DIHE)=2512.498 E(IMPR)=340.034 E(VDW )=949.436 E(ELEC)=-30539.239 | | E(HARM)=0.000 E(CDIH)=27.440 E(NCS )=0.000 E(NOE )=69.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.913 E(kin)=77.142 temperature=3.086 | | Etotal =97.248 grad(E)=0.226 E(BOND)=88.287 E(ANGL)=59.435 | | E(DIHE)=14.073 E(IMPR)=6.989 E(VDW )=34.706 E(ELEC)=67.295 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=12.963 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-6161.889 E(kin)=12456.852 temperature=498.336 | | Etotal =-18618.741 grad(E)=35.893 E(BOND)=4722.783 E(ANGL)=3722.091 | | E(DIHE)=2542.591 E(IMPR)=306.995 E(VDW )=1140.605 E(ELEC)=-31150.881 | | E(HARM)=0.000 E(CDIH)=26.670 E(NCS )=0.000 E(NOE )=70.406 | | 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 600 steps ----------------------- | E(kin)+E(total)=944.845 E(kin)=126.838 temperature=5.074 | | Etotal =881.449 grad(E)=0.732 E(BOND)=138.509 E(ANGL)=152.148 | | E(DIHE)=31.306 E(IMPR)=28.246 E(VDW )=522.302 E(ELEC)=1150.239 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=11.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1072099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-5572.834 E(kin)=12543.346 temperature=501.797 | | Etotal =-18116.180 grad(E)=35.944 E(BOND)=4771.961 E(ANGL)=3777.852 | | E(DIHE)=2504.357 E(IMPR)=312.495 E(VDW )=957.468 E(ELEC)=-30523.897 | | E(HARM)=0.000 E(CDIH)=29.138 E(NCS )=0.000 E(NOE )=54.446 | | 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)=-5649.050 E(kin)=12491.849 temperature=499.736 | | Etotal =-18140.898 grad(E)=36.130 E(BOND)=4749.988 E(ANGL)=3784.126 | | E(DIHE)=2497.205 E(IMPR)=328.701 E(VDW )=989.657 E(ELEC)=-30597.789 | | E(HARM)=0.000 E(CDIH)=28.872 E(NCS )=0.000 E(NOE )=78.342 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.465 E(kin)=77.421 temperature=3.097 | | Etotal =89.901 grad(E)=0.350 E(BOND)=90.332 E(ANGL)=46.294 | | E(DIHE)=11.318 E(IMPR)=6.372 E(VDW )=25.635 E(ELEC)=84.730 | | E(HARM)=0.000 E(CDIH)=9.128 E(NCS )=0.000 E(NOE )=13.191 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-6122.440 E(kin)=12459.544 temperature=498.444 | | Etotal =-18581.984 grad(E)=35.911 E(BOND)=4724.876 E(ANGL)=3726.863 | | E(DIHE)=2539.099 E(IMPR)=308.665 E(VDW )=1128.993 E(ELEC)=-31108.336 | | E(HARM)=0.000 E(CDIH)=26.839 E(NCS )=0.000 E(NOE )=71.016 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=918.065 E(kin)=124.090 temperature=4.964 | | Etotal =856.750 grad(E)=0.713 E(BOND)=135.607 E(ANGL)=147.670 | | E(DIHE)=32.570 E(IMPR)=27.804 E(VDW )=503.471 E(ELEC)=1115.146 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=11.662 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1073124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-5664.143 E(kin)=12504.063 temperature=500.225 | | Etotal =-18168.206 grad(E)=36.110 E(BOND)=4702.748 E(ANGL)=3781.119 | | E(DIHE)=2518.434 E(IMPR)=332.443 E(VDW )=1008.801 E(ELEC)=-30614.026 | | E(HARM)=0.000 E(CDIH)=26.550 E(NCS )=0.000 E(NOE )=75.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5635.584 E(kin)=12510.353 temperature=500.477 | | Etotal =-18145.937 grad(E)=36.093 E(BOND)=4726.162 E(ANGL)=3783.465 | | E(DIHE)=2511.524 E(IMPR)=331.654 E(VDW )=979.293 E(ELEC)=-30572.435 | | E(HARM)=0.000 E(CDIH)=26.524 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)=47.588 E(kin)=66.847 temperature=2.674 | | Etotal =76.672 grad(E)=0.264 E(BOND)=85.045 E(ANGL)=51.699 | | E(DIHE)=14.416 E(IMPR)=5.763 E(VDW )=45.961 E(ELEC)=98.093 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=10.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-6087.664 E(kin)=12463.173 temperature=498.589 | | Etotal =-18550.837 grad(E)=35.924 E(BOND)=4724.968 E(ANGL)=3730.906 | | E(DIHE)=2537.130 E(IMPR)=310.307 E(VDW )=1118.300 E(ELEC)=-31070.057 | | E(HARM)=0.000 E(CDIH)=26.817 E(NCS )=0.000 E(NOE )=70.792 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=893.602 E(kin)=121.610 temperature=4.865 | | Etotal =833.440 grad(E)=0.692 E(BOND)=132.637 E(ANGL)=143.709 | | E(DIHE)=32.409 E(IMPR)=27.482 E(VDW )=486.842 E(ELEC)=1083.726 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=11.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1073823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-5694.970 E(kin)=12573.616 temperature=503.008 | | Etotal =-18268.587 grad(E)=35.985 E(BOND)=4623.285 E(ANGL)=3736.070 | | E(DIHE)=2518.425 E(IMPR)=304.776 E(VDW )=887.643 E(ELEC)=-30444.277 | | E(HARM)=0.000 E(CDIH)=37.021 E(NCS )=0.000 E(NOE )=68.472 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5692.755 E(kin)=12504.681 temperature=500.250 | | Etotal =-18197.436 grad(E)=36.025 E(BOND)=4708.300 E(ANGL)=3737.159 | | E(DIHE)=2533.911 E(IMPR)=321.253 E(VDW )=971.907 E(ELEC)=-30563.836 | | E(HARM)=0.000 E(CDIH)=23.043 E(NCS )=0.000 E(NOE )=70.827 | | 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)=19.313 E(kin)=56.832 temperature=2.274 | | Etotal =57.540 grad(E)=0.205 E(BOND)=99.647 E(ANGL)=45.182 | | E(DIHE)=7.733 E(IMPR)=8.214 E(VDW )=35.775 E(ELEC)=70.691 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=8.844 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-6061.337 E(kin)=12465.940 temperature=498.700 | | Etotal =-18527.277 grad(E)=35.931 E(BOND)=4723.857 E(ANGL)=3731.323 | | E(DIHE)=2536.915 E(IMPR)=311.037 E(VDW )=1108.541 E(ELEC)=-31036.309 | | E(HARM)=0.000 E(CDIH)=26.565 E(NCS )=0.000 E(NOE )=70.794 | | 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 750 steps ----------------------- | E(kin)+E(total)=868.917 E(kin)=118.851 temperature=4.755 | | Etotal =810.127 grad(E)=0.671 E(BOND)=130.763 E(ANGL)=139.334 | | E(DIHE)=31.384 E(IMPR)=26.774 E(VDW )=471.840 E(ELEC)=1054.724 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=11.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1075388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-5616.830 E(kin)=12352.381 temperature=494.157 | | Etotal =-17969.211 grad(E)=36.289 E(BOND)=4626.913 E(ANGL)=3876.277 | | E(DIHE)=2523.266 E(IMPR)=325.770 E(VDW )=844.761 E(ELEC)=-30281.391 | | E(HARM)=0.000 E(CDIH)=38.722 E(NCS )=0.000 E(NOE )=76.471 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5662.620 E(kin)=12484.438 temperature=499.440 | | Etotal =-18147.058 grad(E)=36.020 E(BOND)=4704.155 E(ANGL)=3779.321 | | E(DIHE)=2517.808 E(IMPR)=315.120 E(VDW )=850.587 E(ELEC)=-30407.070 | | E(HARM)=0.000 E(CDIH)=28.443 E(NCS )=0.000 E(NOE )=64.576 | | 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 50 steps ----------------------- | E(kin)+E(total)=36.949 E(kin)=66.118 temperature=2.645 | | Etotal =74.809 grad(E)=0.244 E(BOND)=83.346 E(ANGL)=46.553 | | E(DIHE)=11.885 E(IMPR)=16.000 E(VDW )=30.715 E(ELEC)=72.135 | | E(HARM)=0.000 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=8.819 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-6036.417 E(kin)=12467.097 temperature=498.746 | | Etotal =-18503.514 grad(E)=35.936 E(BOND)=4722.625 E(ANGL)=3734.323 | | E(DIHE)=2535.721 E(IMPR)=311.292 E(VDW )=1092.419 E(ELEC)=-30996.982 | | E(HARM)=0.000 E(CDIH)=26.683 E(NCS )=0.000 E(NOE )=70.406 | | 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 800 steps ----------------------- | E(kin)+E(total)=846.894 E(kin)=116.344 temperature=4.654 | | Etotal =790.004 grad(E)=0.653 E(BOND)=128.402 E(ANGL)=135.908 | | E(DIHE)=30.880 E(IMPR)=26.250 E(VDW )=461.168 E(ELEC)=1032.686 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=11.413 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-5663.729 E(kin)=12546.206 temperature=501.911 | | Etotal =-18209.935 grad(E)=35.887 E(BOND)=4529.705 E(ANGL)=3782.540 | | E(DIHE)=2528.566 E(IMPR)=313.519 E(VDW )=1059.393 E(ELEC)=-30507.702 | | E(HARM)=0.000 E(CDIH)=12.856 E(NCS )=0.000 E(NOE )=71.189 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5630.870 E(kin)=12508.451 temperature=500.401 | | Etotal =-18139.321 grad(E)=35.975 E(BOND)=4689.272 E(ANGL)=3762.693 | | E(DIHE)=2529.673 E(IMPR)=320.076 E(VDW )=897.852 E(ELEC)=-30442.835 | | E(HARM)=0.000 E(CDIH)=23.978 E(NCS )=0.000 E(NOE )=79.972 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.844 E(kin)=48.568 temperature=1.943 | | Etotal =56.902 grad(E)=0.203 E(BOND)=81.761 E(ANGL)=44.661 | | E(DIHE)=9.589 E(IMPR)=6.410 E(VDW )=82.481 E(ELEC)=84.033 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=8.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-6012.561 E(kin)=12469.529 temperature=498.844 | | Etotal =-18482.091 grad(E)=35.939 E(BOND)=4720.663 E(ANGL)=3735.992 | | E(DIHE)=2535.365 E(IMPR)=311.809 E(VDW )=1080.974 E(ELEC)=-30964.385 | | E(HARM)=0.000 E(CDIH)=26.524 E(NCS )=0.000 E(NOE )=70.968 | | 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 850 steps ----------------------- | E(kin)+E(total)=827.164 E(kin)=113.900 temperature=4.557 | | Etotal =771.316 grad(E)=0.635 E(BOND)=126.381 E(ANGL)=132.463 | | E(DIHE)=30.082 E(IMPR)=25.597 E(VDW )=450.179 E(ELEC)=1010.507 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=11.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1079258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-5735.813 E(kin)=12409.272 temperature=496.433 | | Etotal =-18145.085 grad(E)=35.960 E(BOND)=4683.487 E(ANGL)=3737.726 | | E(DIHE)=2517.814 E(IMPR)=309.243 E(VDW )=925.923 E(ELEC)=-30387.518 | | E(HARM)=0.000 E(CDIH)=11.971 E(NCS )=0.000 E(NOE )=56.270 | | 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)=-5723.629 E(kin)=12504.034 temperature=500.224 | | Etotal =-18227.663 grad(E)=35.918 E(BOND)=4695.086 E(ANGL)=3709.266 | | E(DIHE)=2523.241 E(IMPR)=312.756 E(VDW )=1007.571 E(ELEC)=-30569.084 | | E(HARM)=0.000 E(CDIH)=26.214 E(NCS )=0.000 E(NOE )=67.288 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.193 E(kin)=56.435 temperature=2.258 | | Etotal =64.095 grad(E)=0.147 E(BOND)=92.227 E(ANGL)=66.095 | | E(DIHE)=9.203 E(IMPR)=6.704 E(VDW )=47.037 E(ELEC)=73.607 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=6.999 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-5996.510 E(kin)=12471.446 temperature=498.920 | | Etotal =-18467.956 grad(E)=35.937 E(BOND)=4719.242 E(ANGL)=3734.507 | | E(DIHE)=2534.692 E(IMPR)=311.861 E(VDW )=1076.896 E(ELEC)=-30942.424 | | E(HARM)=0.000 E(CDIH)=26.506 E(NCS )=0.000 E(NOE )=70.764 | | 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 900 steps ----------------------- | E(kin)+E(total)=806.640 E(kin)=111.767 temperature=4.471 | | Etotal =751.998 grad(E)=0.618 E(BOND)=124.867 E(ANGL)=129.814 | | E(DIHE)=29.446 E(IMPR)=24.927 E(VDW )=437.959 E(ELEC)=986.354 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=11.296 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1080868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-5783.970 E(kin)=12441.040 temperature=497.704 | | Etotal =-18225.010 grad(E)=36.005 E(BOND)=4643.139 E(ANGL)=3801.621 | | E(DIHE)=2488.150 E(IMPR)=315.782 E(VDW )=1001.916 E(ELEC)=-30581.938 | | E(HARM)=0.000 E(CDIH)=31.192 E(NCS )=0.000 E(NOE )=75.129 | | 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)=-5726.765 E(kin)=12505.544 temperature=500.284 | | Etotal =-18232.309 grad(E)=35.928 E(BOND)=4681.963 E(ANGL)=3731.136 | | E(DIHE)=2501.718 E(IMPR)=312.277 E(VDW )=977.582 E(ELEC)=-30540.258 | | E(HARM)=0.000 E(CDIH)=27.495 E(NCS )=0.000 E(NOE )=75.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.001 E(kin)=57.728 temperature=2.309 | | Etotal =83.103 grad(E)=0.117 E(BOND)=90.604 E(ANGL)=58.248 | | E(DIHE)=8.336 E(IMPR)=5.676 E(VDW )=32.278 E(ELEC)=74.914 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=8.893 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-5982.313 E(kin)=12473.241 temperature=498.992 | | Etotal =-18455.553 grad(E)=35.937 E(BOND)=4717.280 E(ANGL)=3734.329 | | E(DIHE)=2532.956 E(IMPR)=311.883 E(VDW )=1071.669 E(ELEC)=-30921.257 | | E(HARM)=0.000 E(CDIH)=26.558 E(NCS )=0.000 E(NOE )=71.028 | | 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 950 steps ----------------------- | E(kin)+E(total)=787.570 E(kin)=109.853 temperature=4.395 | | Etotal =734.078 grad(E)=0.603 E(BOND)=123.582 E(ANGL)=127.059 | | E(DIHE)=29.653 E(IMPR)=24.297 E(VDW )=426.919 E(ELEC)=964.391 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=11.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1081086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-5641.903 E(kin)=12550.277 temperature=502.074 | | Etotal =-18192.180 grad(E)=35.809 E(BOND)=4606.860 E(ANGL)=3704.908 | | E(DIHE)=2526.390 E(IMPR)=300.901 E(VDW )=916.566 E(ELEC)=-30327.252 | | E(HARM)=0.000 E(CDIH)=18.689 E(NCS )=0.000 E(NOE )=60.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5712.978 E(kin)=12483.280 temperature=499.394 | | Etotal =-18196.258 grad(E)=35.943 E(BOND)=4674.453 E(ANGL)=3758.324 | | E(DIHE)=2501.634 E(IMPR)=310.692 E(VDW )=976.229 E(ELEC)=-30514.213 | | E(HARM)=0.000 E(CDIH)=26.788 E(NCS )=0.000 E(NOE )=69.835 | | 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)=62.921 E(kin)=45.590 temperature=1.824 | | Etotal =74.852 grad(E)=0.137 E(BOND)=76.484 E(ANGL)=47.948 | | E(DIHE)=13.091 E(IMPR)=7.296 E(VDW )=53.018 E(ELEC)=125.388 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=6.160 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-5968.846 E(kin)=12473.743 temperature=499.012 | | Etotal =-18442.589 grad(E)=35.937 E(BOND)=4715.139 E(ANGL)=3735.529 | | E(DIHE)=2531.390 E(IMPR)=311.824 E(VDW )=1066.897 E(ELEC)=-30900.905 | | E(HARM)=0.000 E(CDIH)=26.570 E(NCS )=0.000 E(NOE )=70.968 | | 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 1000 steps ----------------------- | E(kin)+E(total)=769.998 E(kin)=107.578 temperature=4.304 | | Etotal =717.914 grad(E)=0.588 E(BOND)=122.018 E(ANGL)=124.415 | | E(DIHE)=29.841 E(IMPR)=23.739 E(VDW )=416.797 E(ELEC)=944.565 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=11.043 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1081112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-5537.271 E(kin)=12508.490 temperature=500.402 | | Etotal =-18045.761 grad(E)=36.042 E(BOND)=4616.837 E(ANGL)=3770.872 | | E(DIHE)=2521.198 E(IMPR)=312.100 E(VDW )=986.353 E(ELEC)=-30344.365 | | E(HARM)=0.000 E(CDIH)=25.937 E(NCS )=0.000 E(NOE )=65.308 | | 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)=-5641.049 E(kin)=12483.901 temperature=499.418 | | Etotal =-18124.950 grad(E)=36.006 E(BOND)=4671.469 E(ANGL)=3724.337 | | E(DIHE)=2521.617 E(IMPR)=314.158 E(VDW )=922.046 E(ELEC)=-30367.883 | | E(HARM)=0.000 E(CDIH)=28.475 E(NCS )=0.000 E(NOE )=60.830 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.152 E(kin)=54.736 temperature=2.190 | | Etotal =84.289 grad(E)=0.194 E(BOND)=75.204 E(ANGL)=40.332 | | E(DIHE)=7.877 E(IMPR)=13.241 E(VDW )=41.269 E(ELEC)=63.168 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=3.924 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-5953.236 E(kin)=12474.226 temperature=499.031 | | Etotal =-18427.463 grad(E)=35.941 E(BOND)=4713.059 E(ANGL)=3734.996 | | E(DIHE)=2530.925 E(IMPR)=311.935 E(VDW )=1059.999 E(ELEC)=-30875.523 | | E(HARM)=0.000 E(CDIH)=26.661 E(NCS )=0.000 E(NOE )=70.485 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=754.773 E(kin)=105.685 temperature=4.228 | | Etotal =704.111 grad(E)=0.576 E(BOND)=120.562 E(ANGL)=121.758 | | E(DIHE)=29.247 E(IMPR)=23.352 E(VDW )=408.020 E(ELEC)=928.866 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=11.024 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1080505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-5694.472 E(kin)=12491.802 temperature=499.735 | | Etotal =-18186.275 grad(E)=35.693 E(BOND)=4483.694 E(ANGL)=3856.034 | | E(DIHE)=2489.100 E(IMPR)=339.053 E(VDW )=855.355 E(ELEC)=-30298.882 | | E(HARM)=0.000 E(CDIH)=24.469 E(NCS )=0.000 E(NOE )=64.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5668.426 E(kin)=12517.382 temperature=500.758 | | Etotal =-18185.808 grad(E)=35.934 E(BOND)=4658.525 E(ANGL)=3752.815 | | E(DIHE)=2511.983 E(IMPR)=328.867 E(VDW )=954.731 E(ELEC)=-30481.572 | | E(HARM)=0.000 E(CDIH)=24.028 E(NCS )=0.000 E(NOE )=64.816 | | 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)=66.607 E(kin)=60.010 temperature=2.401 | | Etotal =70.529 grad(E)=0.148 E(BOND)=79.801 E(ANGL)=48.581 | | E(DIHE)=12.517 E(IMPR)=7.884 E(VDW )=62.485 E(ELEC)=77.341 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=6.360 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-5940.291 E(kin)=12476.188 temperature=499.110 | | Etotal =-18416.479 grad(E)=35.940 E(BOND)=4710.580 E(ANGL)=3735.806 | | E(DIHE)=2530.064 E(IMPR)=312.705 E(VDW )=1055.214 E(ELEC)=-30857.616 | | E(HARM)=0.000 E(CDIH)=26.541 E(NCS )=0.000 E(NOE )=70.228 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=739.938 E(kin)=104.432 temperature=4.178 | | Etotal =689.925 grad(E)=0.563 E(BOND)=119.554 E(ANGL)=119.467 | | E(DIHE)=28.969 E(IMPR)=23.147 E(VDW )=399.464 E(ELEC)=911.362 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=10.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1079156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-5483.471 E(kin)=12505.309 temperature=500.275 | | Etotal =-17988.780 grad(E)=36.164 E(BOND)=4679.079 E(ANGL)=3773.276 | | E(DIHE)=2487.208 E(IMPR)=350.274 E(VDW )=942.733 E(ELEC)=-30315.662 | | E(HARM)=0.000 E(CDIH)=22.342 E(NCS )=0.000 E(NOE )=71.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5584.251 E(kin)=12474.783 temperature=499.054 | | Etotal =-18059.033 grad(E)=35.959 E(BOND)=4661.676 E(ANGL)=3725.322 | | E(DIHE)=2491.494 E(IMPR)=335.813 E(VDW )=877.188 E(ELEC)=-30238.887 | | E(HARM)=0.000 E(CDIH)=23.144 E(NCS )=0.000 E(NOE )=65.215 | | 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)=51.818 E(kin)=72.754 temperature=2.911 | | Etotal =82.596 grad(E)=0.181 E(BOND)=69.341 E(ANGL)=41.799 | | E(DIHE)=6.552 E(IMPR)=10.229 E(VDW )=25.948 E(ELEC)=60.866 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=8.148 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-5924.811 E(kin)=12476.127 temperature=499.107 | | Etotal =-18400.937 grad(E)=35.941 E(BOND)=4708.454 E(ANGL)=3735.350 | | E(DIHE)=2528.387 E(IMPR)=313.709 E(VDW )=1047.474 E(ELEC)=-30830.715 | | E(HARM)=0.000 E(CDIH)=26.393 E(NCS )=0.000 E(NOE )=70.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=727.387 E(kin)=103.258 temperature=4.131 | | Etotal =678.905 grad(E)=0.552 E(BOND)=118.238 E(ANGL)=117.185 | | E(DIHE)=29.435 E(IMPR)=23.222 E(VDW )=392.404 E(ELEC)=900.306 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=10.862 | | 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 1079618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-5702.015 E(kin)=12598.778 temperature=504.014 | | Etotal =-18300.793 grad(E)=35.594 E(BOND)=4596.319 E(ANGL)=3625.513 | | E(DIHE)=2484.079 E(IMPR)=305.394 E(VDW )=863.617 E(ELEC)=-30277.133 | | E(HARM)=0.000 E(CDIH)=26.829 E(NCS )=0.000 E(NOE )=74.590 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5645.200 E(kin)=12526.038 temperature=501.104 | | Etotal =-18171.238 grad(E)=35.906 E(BOND)=4650.043 E(ANGL)=3663.290 | | E(DIHE)=2482.487 E(IMPR)=327.901 E(VDW )=949.294 E(ELEC)=-30337.700 | | E(HARM)=0.000 E(CDIH)=24.335 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 50 steps ----------------------- | E(kin)+E(total)=63.889 E(kin)=77.490 temperature=3.100 | | Etotal =80.874 grad(E)=0.201 E(BOND)=80.453 E(ANGL)=43.082 | | E(DIHE)=4.934 E(IMPR)=13.210 E(VDW )=57.386 E(ELEC)=65.865 | | E(HARM)=0.000 E(CDIH)=5.837 E(NCS )=0.000 E(NOE )=4.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-5913.160 E(kin)=12478.207 temperature=499.191 | | Etotal =-18391.367 grad(E)=35.940 E(BOND)=4706.020 E(ANGL)=3732.348 | | E(DIHE)=2526.474 E(IMPR)=314.301 E(VDW )=1043.383 E(ELEC)=-30810.172 | | E(HARM)=0.000 E(CDIH)=26.307 E(NCS )=0.000 E(NOE )=69.972 | | 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 1200 steps ----------------------- | E(kin)+E(total)=714.380 E(kin)=102.799 temperature=4.112 | | Etotal =666.398 grad(E)=0.542 E(BOND)=117.489 E(ANGL)=115.952 | | E(DIHE)=30.257 E(IMPR)=23.067 E(VDW )=384.821 E(ELEC)=886.941 | | E(HARM)=0.000 E(CDIH)=6.891 E(NCS )=0.000 E(NOE )=10.677 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1079248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-5644.854 E(kin)=12356.819 temperature=494.335 | | Etotal =-18001.674 grad(E)=36.067 E(BOND)=4807.317 E(ANGL)=3779.890 | | E(DIHE)=2500.575 E(IMPR)=359.137 E(VDW )=904.154 E(ELEC)=-30419.137 | | E(HARM)=0.000 E(CDIH)=22.414 E(NCS )=0.000 E(NOE )=43.976 | | 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)=-5619.862 E(kin)=12487.093 temperature=499.546 | | Etotal =-18106.955 grad(E)=35.906 E(BOND)=4653.902 E(ANGL)=3710.820 | | E(DIHE)=2500.002 E(IMPR)=324.872 E(VDW )=942.784 E(ELEC)=-30326.470 | | E(HARM)=0.000 E(CDIH)=24.263 E(NCS )=0.000 E(NOE )=62.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.006 E(kin)=89.742 temperature=3.590 | | Etotal =92.801 grad(E)=0.259 E(BOND)=90.518 E(ANGL)=63.297 | | E(DIHE)=8.109 E(IMPR)=11.187 E(VDW )=42.825 E(ELEC)=46.784 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=7.676 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-5901.428 E(kin)=12478.562 temperature=499.205 | | Etotal =-18379.990 grad(E)=35.938 E(BOND)=4703.936 E(ANGL)=3731.487 | | E(DIHE)=2525.415 E(IMPR)=314.723 E(VDW )=1039.359 E(ELEC)=-30790.824 | | E(HARM)=0.000 E(CDIH)=26.226 E(NCS )=0.000 E(NOE )=69.688 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=702.376 E(kin)=102.323 temperature=4.093 | | Etotal =655.571 grad(E)=0.534 E(BOND)=116.976 E(ANGL)=114.390 | | E(DIHE)=30.140 E(IMPR)=22.806 E(VDW )=377.658 E(ELEC)=874.225 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=10.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1079530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-5625.157 E(kin)=12414.851 temperature=496.656 | | Etotal =-18040.008 grad(E)=35.715 E(BOND)=4613.877 E(ANGL)=3817.520 | | E(DIHE)=2497.435 E(IMPR)=322.059 E(VDW )=1042.544 E(ELEC)=-30417.478 | | E(HARM)=0.000 E(CDIH)=21.767 E(NCS )=0.000 E(NOE )=62.268 | | 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)=-5598.630 E(kin)=12496.412 temperature=499.919 | | Etotal =-18095.042 grad(E)=35.903 E(BOND)=4654.058 E(ANGL)=3734.982 | | E(DIHE)=2508.852 E(IMPR)=337.162 E(VDW )=891.865 E(ELEC)=-30321.577 | | E(HARM)=0.000 E(CDIH)=26.526 E(NCS )=0.000 E(NOE )=73.089 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.046 E(kin)=65.810 temperature=2.633 | | Etotal =75.149 grad(E)=0.149 E(BOND)=53.567 E(ANGL)=46.152 | | E(DIHE)=8.513 E(IMPR)=11.144 E(VDW )=50.841 E(ELEC)=62.560 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=14.141 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-5889.782 E(kin)=12479.249 temperature=499.232 | | Etotal =-18369.031 grad(E)=35.937 E(BOND)=4702.017 E(ANGL)=3731.621 | | E(DIHE)=2524.778 E(IMPR)=315.586 E(VDW )=1033.686 E(ELEC)=-30772.776 | | E(HARM)=0.000 E(CDIH)=26.237 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=691.258 E(kin)=101.221 temperature=4.049 | | Etotal =645.340 grad(E)=0.524 E(BOND)=115.584 E(ANGL)=112.535 | | E(DIHE)=29.772 E(IMPR)=22.880 E(VDW )=371.542 E(ELEC)=862.072 | | E(HARM)=0.000 E(CDIH)=6.799 E(NCS )=0.000 E(NOE )=10.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1079525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-5494.641 E(kin)=12385.434 temperature=495.479 | | Etotal =-17880.075 grad(E)=36.179 E(BOND)=4736.074 E(ANGL)=3754.270 | | E(DIHE)=2511.586 E(IMPR)=305.311 E(VDW )=968.378 E(ELEC)=-30276.085 | | E(HARM)=0.000 E(CDIH)=23.573 E(NCS )=0.000 E(NOE )=96.818 | | 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)=-5563.364 E(kin)=12484.299 temperature=499.434 | | Etotal =-18047.663 grad(E)=35.920 E(BOND)=4641.186 E(ANGL)=3727.620 | | E(DIHE)=2499.140 E(IMPR)=326.960 E(VDW )=1041.695 E(ELEC)=-30377.952 | | E(HARM)=0.000 E(CDIH)=25.606 E(NCS )=0.000 E(NOE )=68.082 | | 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)=48.830 E(kin)=82.046 temperature=3.282 | | Etotal =91.546 grad(E)=0.203 E(BOND)=66.448 E(ANGL)=49.046 | | E(DIHE)=11.986 E(IMPR)=12.301 E(VDW )=47.435 E(ELEC)=87.677 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=11.125 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-5877.693 E(kin)=12479.436 temperature=499.240 | | Etotal =-18357.128 grad(E)=35.936 E(BOND)=4699.764 E(ANGL)=3731.473 | | E(DIHE)=2523.829 E(IMPR)=316.008 E(VDW )=1033.983 E(ELEC)=-30758.153 | | E(HARM)=0.000 E(CDIH)=26.214 E(NCS )=0.000 E(NOE )=69.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=681.196 E(kin)=100.581 temperature=4.024 | | Etotal =636.422 grad(E)=0.516 E(BOND)=114.718 E(ANGL)=110.837 | | E(DIHE)=29.704 E(IMPR)=22.679 E(VDW )=364.714 E(ELEC)=849.404 | | E(HARM)=0.000 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=10.854 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-5529.990 E(kin)=12525.409 temperature=501.079 | | Etotal =-18055.399 grad(E)=35.957 E(BOND)=4596.476 E(ANGL)=3694.611 | | E(DIHE)=2494.121 E(IMPR)=325.055 E(VDW )=757.421 E(ELEC)=-30031.509 | | E(HARM)=0.000 E(CDIH)=25.695 E(NCS )=0.000 E(NOE )=82.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5538.164 E(kin)=12503.861 temperature=500.217 | | Etotal =-18042.024 grad(E)=35.969 E(BOND)=4645.337 E(ANGL)=3708.432 | | E(DIHE)=2501.529 E(IMPR)=319.674 E(VDW )=900.837 E(ELEC)=-30217.449 | | E(HARM)=0.000 E(CDIH)=24.708 E(NCS )=0.000 E(NOE )=74.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.694 E(kin)=56.371 temperature=2.255 | | Etotal =64.069 grad(E)=0.171 E(BOND)=56.693 E(ANGL)=50.225 | | E(DIHE)=10.338 E(IMPR)=7.198 E(VDW )=97.002 E(ELEC)=106.595 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=12.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-5865.567 E(kin)=12480.308 temperature=499.275 | | Etotal =-18345.874 grad(E)=35.937 E(BOND)=4697.820 E(ANGL)=3730.650 | | E(DIHE)=2523.032 E(IMPR)=316.139 E(VDW )=1029.228 E(ELEC)=-30738.842 | | E(HARM)=0.000 E(CDIH)=26.160 E(NCS )=0.000 E(NOE )=69.939 | | 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 1400 steps ----------------------- | E(kin)+E(total)=671.929 E(kin)=99.444 temperature=3.978 | | Etotal =627.800 grad(E)=0.508 E(BOND)=113.609 E(ANGL)=109.336 | | E(DIHE)=29.526 E(IMPR)=22.322 E(VDW )=359.462 E(ELEC)=840.354 | | E(HARM)=0.000 E(CDIH)=6.696 E(NCS )=0.000 E(NOE )=10.946 | | 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 1077525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-5314.361 E(kin)=12556.163 temperature=502.309 | | Etotal =-17870.525 grad(E)=36.020 E(BOND)=4711.844 E(ANGL)=3646.420 | | E(DIHE)=2500.711 E(IMPR)=309.564 E(VDW )=888.803 E(ELEC)=-30018.929 | | E(HARM)=0.000 E(CDIH)=25.714 E(NCS )=0.000 E(NOE )=65.349 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5424.099 E(kin)=12474.565 temperature=499.045 | | Etotal =-17898.663 grad(E)=35.995 E(BOND)=4651.759 E(ANGL)=3707.178 | | E(DIHE)=2490.795 E(IMPR)=312.241 E(VDW )=794.890 E(ELEC)=-29950.127 | | E(HARM)=0.000 E(CDIH)=23.673 E(NCS )=0.000 E(NOE )=70.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.844 E(kin)=69.672 temperature=2.787 | | Etotal =107.725 grad(E)=0.164 E(BOND)=67.872 E(ANGL)=53.506 | | E(DIHE)=10.671 E(IMPR)=8.704 E(VDW )=94.596 E(ELEC)=83.085 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=6.703 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-5850.343 E(kin)=12480.110 temperature=499.267 | | Etotal =-18330.453 grad(E)=35.939 E(BOND)=4696.232 E(ANGL)=3729.841 | | E(DIHE)=2521.921 E(IMPR)=316.004 E(VDW )=1021.147 E(ELEC)=-30711.645 | | E(HARM)=0.000 E(CDIH)=26.074 E(NCS )=0.000 E(NOE )=69.973 | | 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 1450 steps ----------------------- | E(kin)+E(total)=665.347 E(kin)=98.573 temperature=3.943 | | Etotal =622.576 grad(E)=0.500 E(BOND)=112.656 E(ANGL)=107.978 | | E(DIHE)=29.669 E(IMPR)=22.005 E(VDW )=356.222 E(ELEC)=838.327 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=10.829 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1077544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-5455.019 E(kin)=12525.299 temperature=501.075 | | Etotal =-17980.318 grad(E)=35.981 E(BOND)=4699.421 E(ANGL)=3620.763 | | E(DIHE)=2515.233 E(IMPR)=310.304 E(VDW )=796.820 E(ELEC)=-30021.200 | | E(HARM)=0.000 E(CDIH)=25.487 E(NCS )=0.000 E(NOE )=72.854 | | 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)=-5395.867 E(kin)=12514.760 temperature=500.653 | | Etotal =-17910.627 grad(E)=35.993 E(BOND)=4663.314 E(ANGL)=3725.234 | | E(DIHE)=2498.517 E(IMPR)=327.885 E(VDW )=865.696 E(ELEC)=-30096.669 | | E(HARM)=0.000 E(CDIH)=26.833 E(NCS )=0.000 E(NOE )=78.564 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.702 E(kin)=70.717 temperature=2.829 | | Etotal =73.858 grad(E)=0.262 E(BOND)=68.682 E(ANGL)=54.029 | | E(DIHE)=8.463 E(IMPR)=8.710 E(VDW )=36.515 E(ELEC)=66.649 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=7.032 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-5835.194 E(kin)=12481.265 temperature=499.313 | | Etotal =-18316.459 grad(E)=35.941 E(BOND)=4695.135 E(ANGL)=3729.687 | | E(DIHE)=2521.141 E(IMPR)=316.400 E(VDW )=1015.965 E(ELEC)=-30691.146 | | E(HARM)=0.000 E(CDIH)=26.100 E(NCS )=0.000 E(NOE )=70.259 | | E(COUP)=0.000 E(CARB)=0.000 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)=659.257 E(kin)=97.970 temperature=3.919 | | Etotal =616.881 grad(E)=0.494 E(BOND)=111.627 E(ANGL)=106.624 | | E(DIHE)=29.511 E(IMPR)=21.798 E(VDW )=351.407 E(ELEC)=831.685 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=10.834 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-5428.600 E(kin)=12491.173 temperature=499.709 | | Etotal =-17919.773 grad(E)=35.689 E(BOND)=4684.839 E(ANGL)=3660.785 | | E(DIHE)=2491.025 E(IMPR)=318.970 E(VDW )=794.948 E(ELEC)=-29966.236 | | E(HARM)=0.000 E(CDIH)=20.797 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)=-5413.933 E(kin)=12492.992 temperature=499.782 | | Etotal =-17906.925 grad(E)=35.926 E(BOND)=4645.043 E(ANGL)=3694.109 | | E(DIHE)=2490.659 E(IMPR)=321.098 E(VDW )=850.870 E(ELEC)=-30002.145 | | E(HARM)=0.000 E(CDIH)=24.578 E(NCS )=0.000 E(NOE )=68.863 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.448 E(kin)=54.370 temperature=2.175 | | Etotal =61.871 grad(E)=0.132 E(BOND)=52.655 E(ANGL)=53.101 | | E(DIHE)=8.321 E(IMPR)=8.987 E(VDW )=45.417 E(ELEC)=77.777 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=6.019 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-5821.605 E(kin)=12481.643 temperature=499.328 | | Etotal =-18303.248 grad(E)=35.941 E(BOND)=4693.519 E(ANGL)=3728.539 | | E(DIHE)=2520.157 E(IMPR)=316.552 E(VDW )=1010.640 E(ELEC)=-30668.920 | | E(HARM)=0.000 E(CDIH)=26.051 E(NCS )=0.000 E(NOE )=70.214 | | 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 1550 steps ----------------------- | E(kin)+E(total)=652.838 E(kin)=96.893 temperature=3.876 | | Etotal =611.250 grad(E)=0.487 E(BOND)=110.573 E(ANGL)=105.510 | | E(DIHE)=29.565 E(IMPR)=21.520 E(VDW )=347.017 E(ELEC)=827.286 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=10.715 | | 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 1076361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-5417.847 E(kin)=12555.962 temperature=502.301 | | Etotal =-17973.809 grad(E)=35.841 E(BOND)=4716.981 E(ANGL)=3629.196 | | E(DIHE)=2501.624 E(IMPR)=324.640 E(VDW )=767.466 E(ELEC)=-29990.066 | | E(HARM)=0.000 E(CDIH)=16.985 E(NCS )=0.000 E(NOE )=59.365 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5355.039 E(kin)=12500.617 temperature=500.087 | | Etotal =-17855.657 grad(E)=35.899 E(BOND)=4646.045 E(ANGL)=3667.842 | | E(DIHE)=2490.092 E(IMPR)=324.900 E(VDW )=845.457 E(ELEC)=-29926.192 | | E(HARM)=0.000 E(CDIH)=24.047 E(NCS )=0.000 E(NOE )=72.152 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.950 E(kin)=53.721 temperature=2.149 | | Etotal =71.107 grad(E)=0.150 E(BOND)=49.305 E(ANGL)=44.619 | | E(DIHE)=6.439 E(IMPR)=8.073 E(VDW )=31.846 E(ELEC)=72.909 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=4.776 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-5807.025 E(kin)=12482.236 temperature=499.352 | | Etotal =-18289.261 grad(E)=35.939 E(BOND)=4692.035 E(ANGL)=3726.643 | | E(DIHE)=2519.218 E(IMPR)=316.813 E(VDW )=1005.478 E(ELEC)=-30645.710 | | E(HARM)=0.000 E(CDIH)=25.988 E(NCS )=0.000 E(NOE )=70.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=647.724 E(kin)=95.895 temperature=3.836 | | Etotal =606.773 grad(E)=0.480 E(BOND)=109.492 E(ANGL)=104.682 | | E(DIHE)=29.587 E(IMPR)=21.279 E(VDW )=342.806 E(ELEC)=824.549 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=10.586 | | 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 1076889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-5361.897 E(kin)=12405.520 temperature=496.283 | | Etotal =-17767.417 grad(E)=36.116 E(BOND)=4678.787 E(ANGL)=3683.683 | | E(DIHE)=2502.603 E(IMPR)=323.485 E(VDW )=759.043 E(ELEC)=-29845.025 | | E(HARM)=0.000 E(CDIH)=41.156 E(NCS )=0.000 E(NOE )=88.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5441.230 E(kin)=12487.937 temperature=499.580 | | Etotal =-17929.166 grad(E)=35.819 E(BOND)=4627.481 E(ANGL)=3700.445 | | E(DIHE)=2504.845 E(IMPR)=318.734 E(VDW )=812.161 E(ELEC)=-29988.536 | | E(HARM)=0.000 E(CDIH)=25.511 E(NCS )=0.000 E(NOE )=70.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.337 E(kin)=55.888 temperature=2.236 | | Etotal =69.866 grad(E)=0.223 E(BOND)=61.330 E(ANGL)=54.260 | | E(DIHE)=10.179 E(IMPR)=7.137 E(VDW )=41.760 E(ELEC)=78.435 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=8.298 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-5795.940 E(kin)=12482.409 temperature=499.359 | | Etotal =-18278.349 grad(E)=35.936 E(BOND)=4690.079 E(ANGL)=3725.849 | | E(DIHE)=2518.782 E(IMPR)=316.871 E(VDW )=999.620 E(ELEC)=-30625.796 | | E(HARM)=0.000 E(CDIH)=25.973 E(NCS )=0.000 E(NOE )=70.272 | | 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 1650 steps ----------------------- | E(kin)+E(total)=640.930 E(kin)=94.936 temperature=3.798 | | Etotal =600.812 grad(E)=0.474 E(BOND)=108.911 E(ANGL)=103.612 | | E(DIHE)=29.293 E(IMPR)=20.993 E(VDW )=339.272 E(ELEC)=819.851 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=10.524 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-5180.595 E(kin)=12506.549 temperature=500.324 | | Etotal =-17687.144 grad(E)=36.383 E(BOND)=4650.983 E(ANGL)=3732.346 | | E(DIHE)=2489.686 E(IMPR)=329.512 E(VDW )=806.043 E(ELEC)=-29799.553 | | E(HARM)=0.000 E(CDIH)=29.399 E(NCS )=0.000 E(NOE )=74.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5291.190 E(kin)=12480.404 temperature=499.279 | | Etotal =-17771.594 grad(E)=35.907 E(BOND)=4643.857 E(ANGL)=3691.540 | | E(DIHE)=2491.738 E(IMPR)=320.483 E(VDW )=823.119 E(ELEC)=-29844.158 | | E(HARM)=0.000 E(CDIH)=25.867 E(NCS )=0.000 E(NOE )=75.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.124 E(kin)=61.844 temperature=2.474 | | Etotal =86.720 grad(E)=0.347 E(BOND)=71.969 E(ANGL)=68.246 | | E(DIHE)=9.221 E(IMPR)=8.623 E(VDW )=59.990 E(ELEC)=74.186 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=12.101 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-5781.095 E(kin)=12482.350 temperature=499.356 | | Etotal =-18263.445 grad(E)=35.935 E(BOND)=4688.720 E(ANGL)=3724.840 | | E(DIHE)=2517.987 E(IMPR)=316.977 E(VDW )=994.428 E(ELEC)=-30602.806 | | E(HARM)=0.000 E(CDIH)=25.970 E(NCS )=0.000 E(NOE )=70.440 | | 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 1700 steps ----------------------- | E(kin)+E(total)=637.227 E(kin)=94.130 temperature=3.766 | | Etotal =598.256 grad(E)=0.471 E(BOND)=108.287 E(ANGL)=102.910 | | E(DIHE)=29.262 E(IMPR)=20.744 E(VDW )=335.731 E(ELEC)=818.528 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=10.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-5349.322 E(kin)=12446.409 temperature=497.919 | | Etotal =-17795.731 grad(E)=36.404 E(BOND)=4583.043 E(ANGL)=3776.715 | | E(DIHE)=2504.044 E(IMPR)=318.349 E(VDW )=801.502 E(ELEC)=-29874.858 | | E(HARM)=0.000 E(CDIH)=25.410 E(NCS )=0.000 E(NOE )=70.064 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5257.633 E(kin)=12519.385 temperature=500.838 | | Etotal =-17777.018 grad(E)=35.954 E(BOND)=4646.843 E(ANGL)=3709.593 | | E(DIHE)=2497.207 E(IMPR)=324.941 E(VDW )=795.992 E(ELEC)=-29850.086 | | E(HARM)=0.000 E(CDIH)=26.654 E(NCS )=0.000 E(NOE )=71.838 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.767 E(kin)=67.339 temperature=2.694 | | Etotal =85.862 grad(E)=0.312 E(BOND)=61.578 E(ANGL)=62.871 | | E(DIHE)=10.357 E(IMPR)=9.969 E(VDW )=24.936 E(ELEC)=79.703 | | E(HARM)=0.000 E(CDIH)=7.548 E(NCS )=0.000 E(NOE )=6.367 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-5766.139 E(kin)=12483.408 temperature=499.399 | | Etotal =-18249.547 grad(E)=35.935 E(BOND)=4687.523 E(ANGL)=3724.404 | | E(DIHE)=2517.393 E(IMPR)=317.205 E(VDW )=988.759 E(ELEC)=-30581.300 | | E(HARM)=0.000 E(CDIH)=25.990 E(NCS )=0.000 E(NOE )=70.479 | | 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 1750 steps ----------------------- | E(kin)+E(total)=634.131 E(kin)=93.674 temperature=3.747 | | Etotal =595.367 grad(E)=0.467 E(BOND)=107.462 E(ANGL)=102.016 | | E(DIHE)=29.100 E(IMPR)=20.558 E(VDW )=332.574 E(ELEC)=816.550 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=10.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1077713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-5383.421 E(kin)=12506.949 temperature=500.341 | | Etotal =-17890.370 grad(E)=35.848 E(BOND)=4550.337 E(ANGL)=3677.000 | | E(DIHE)=2489.358 E(IMPR)=303.270 E(VDW )=722.438 E(ELEC)=-29731.419 | | E(HARM)=0.000 E(CDIH)=24.403 E(NCS )=0.000 E(NOE )=74.243 | | 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)=-5340.256 E(kin)=12502.755 temperature=500.173 | | Etotal =-17843.011 grad(E)=35.861 E(BOND)=4620.749 E(ANGL)=3730.682 | | E(DIHE)=2498.694 E(IMPR)=314.798 E(VDW )=815.162 E(ELEC)=-29911.745 | | E(HARM)=0.000 E(CDIH)=26.790 E(NCS )=0.000 E(NOE )=61.858 | | 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)=26.068 E(kin)=63.854 temperature=2.554 | | Etotal =74.020 grad(E)=0.343 E(BOND)=63.575 E(ANGL)=65.653 | | E(DIHE)=15.809 E(IMPR)=6.900 E(VDW )=45.684 E(ELEC)=61.553 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=5.741 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-5754.309 E(kin)=12483.945 temperature=499.420 | | Etotal =-18238.254 grad(E)=35.933 E(BOND)=4685.668 E(ANGL)=3724.578 | | E(DIHE)=2516.874 E(IMPR)=317.138 E(VDW )=983.937 E(ELEC)=-30562.701 | | E(HARM)=0.000 E(CDIH)=26.012 E(NCS )=0.000 E(NOE )=70.240 | | 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 1800 steps ----------------------- | E(kin)+E(total)=629.181 E(kin)=93.029 temperature=3.722 | | Etotal =590.958 grad(E)=0.465 E(BOND)=107.051 E(ANGL)=101.187 | | E(DIHE)=28.977 E(IMPR)=20.307 E(VDW )=329.249 E(ELEC)=812.677 | | E(HARM)=0.000 E(CDIH)=6.529 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 1077491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-5418.511 E(kin)=12448.769 temperature=498.013 | | Etotal =-17867.280 grad(E)=35.731 E(BOND)=4572.875 E(ANGL)=3689.529 | | E(DIHE)=2506.817 E(IMPR)=325.593 E(VDW )=742.078 E(ELEC)=-29791.378 | | E(HARM)=0.000 E(CDIH)=19.026 E(NCS )=0.000 E(NOE )=68.178 | | 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)=-5343.214 E(kin)=12500.263 temperature=500.073 | | Etotal =-17843.477 grad(E)=35.803 E(BOND)=4614.309 E(ANGL)=3695.653 | | E(DIHE)=2501.005 E(IMPR)=308.404 E(VDW )=743.740 E(ELEC)=-29806.559 | | E(HARM)=0.000 E(CDIH)=27.368 E(NCS )=0.000 E(NOE )=72.602 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.211 E(kin)=64.140 temperature=2.566 | | Etotal =75.420 grad(E)=0.281 E(BOND)=53.768 E(ANGL)=59.783 | | E(DIHE)=12.247 E(IMPR)=7.582 E(VDW )=15.614 E(ELEC)=51.847 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=4.675 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-5743.198 E(kin)=12484.386 temperature=499.438 | | Etotal =-18227.584 grad(E)=35.930 E(BOND)=4683.740 E(ANGL)=3723.797 | | E(DIHE)=2516.445 E(IMPR)=316.902 E(VDW )=977.445 E(ELEC)=-30542.265 | | E(HARM)=0.000 E(CDIH)=26.049 E(NCS )=0.000 E(NOE )=70.304 | | E(COUP)=0.000 E(CARB)=0.000 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)=624.224 E(kin)=92.405 temperature=3.697 | | Etotal =586.553 grad(E)=0.461 E(BOND)=106.594 E(ANGL)=100.403 | | E(DIHE)=28.769 E(IMPR)=20.119 E(VDW )=327.107 E(ELEC)=810.989 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=10.407 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1077383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-5305.322 E(kin)=12593.098 temperature=503.787 | | Etotal =-17898.421 grad(E)=35.543 E(BOND)=4532.105 E(ANGL)=3697.621 | | E(DIHE)=2476.961 E(IMPR)=306.915 E(VDW )=761.855 E(ELEC)=-29767.500 | | E(HARM)=0.000 E(CDIH)=22.540 E(NCS )=0.000 E(NOE )=71.084 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5300.193 E(kin)=12487.170 temperature=499.549 | | Etotal =-17787.363 grad(E)=35.835 E(BOND)=4606.412 E(ANGL)=3744.530 | | E(DIHE)=2498.381 E(IMPR)=316.244 E(VDW )=765.956 E(ELEC)=-29816.026 | | E(HARM)=0.000 E(CDIH)=27.139 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)=47.901 E(kin)=66.955 temperature=2.679 | | Etotal =69.918 grad(E)=0.259 E(BOND)=54.866 E(ANGL)=49.004 | | E(DIHE)=11.385 E(IMPR)=8.408 E(VDW )=23.052 E(ELEC)=55.881 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=3.659 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-5731.540 E(kin)=12484.460 temperature=499.441 | | Etotal =-18216.000 grad(E)=35.927 E(BOND)=4681.705 E(ANGL)=3724.342 | | E(DIHE)=2515.969 E(IMPR)=316.884 E(VDW )=971.879 E(ELEC)=-30523.153 | | E(HARM)=0.000 E(CDIH)=26.077 E(NCS )=0.000 E(NOE )=70.296 | | 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 1900 steps ----------------------- | E(kin)+E(total)=620.073 E(kin)=91.827 temperature=3.674 | | Etotal =583.168 grad(E)=0.457 E(BOND)=106.281 E(ANGL)=99.447 | | E(DIHE)=28.595 E(IMPR)=19.900 E(VDW )=324.566 E(ELEC)=808.697 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=10.287 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1077508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-5399.425 E(kin)=12494.391 temperature=499.838 | | Etotal =-17893.816 grad(E)=35.727 E(BOND)=4680.314 E(ANGL)=3592.655 | | E(DIHE)=2504.627 E(IMPR)=314.258 E(VDW )=697.982 E(ELEC)=-29797.462 | | E(HARM)=0.000 E(CDIH)=29.592 E(NCS )=0.000 E(NOE )=84.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5328.201 E(kin)=12509.062 temperature=500.425 | | Etotal =-17837.263 grad(E)=35.790 E(BOND)=4596.819 E(ANGL)=3707.123 | | E(DIHE)=2492.668 E(IMPR)=308.076 E(VDW )=719.757 E(ELEC)=-29757.744 | | E(HARM)=0.000 E(CDIH)=25.985 E(NCS )=0.000 E(NOE )=70.053 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.400 E(kin)=70.863 temperature=2.835 | | Etotal =77.239 grad(E)=0.171 E(BOND)=70.704 E(ANGL)=66.270 | | E(DIHE)=17.091 E(IMPR)=3.975 E(VDW )=30.728 E(ELEC)=56.738 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=4.697 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-5721.198 E(kin)=12485.091 temperature=499.466 | | Etotal =-18206.288 grad(E)=35.924 E(BOND)=4679.528 E(ANGL)=3723.901 | | E(DIHE)=2515.372 E(IMPR)=316.659 E(VDW )=965.415 E(ELEC)=-30503.527 | | E(HARM)=0.000 E(CDIH)=26.075 E(NCS )=0.000 E(NOE )=70.290 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=615.412 E(kin)=91.432 temperature=3.658 | | Etotal =578.879 grad(E)=0.453 E(BOND)=106.369 E(ANGL)=98.773 | | E(DIHE)=28.596 E(IMPR)=19.703 E(VDW )=322.884 E(ELEC)=807.429 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=10.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-5374.882 E(kin)=12545.379 temperature=501.878 | | Etotal =-17920.260 grad(E)=35.642 E(BOND)=4658.682 E(ANGL)=3631.277 | | E(DIHE)=2496.195 E(IMPR)=335.700 E(VDW )=822.863 E(ELEC)=-29953.228 | | E(HARM)=0.000 E(CDIH)=21.947 E(NCS )=0.000 E(NOE )=66.305 | | 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)=-5371.466 E(kin)=12494.811 temperature=499.855 | | Etotal =-17866.277 grad(E)=35.755 E(BOND)=4578.181 E(ANGL)=3698.164 | | E(DIHE)=2508.183 E(IMPR)=323.405 E(VDW )=797.763 E(ELEC)=-29865.461 | | E(HARM)=0.000 E(CDIH)=26.411 E(NCS )=0.000 E(NOE )=67.077 | | 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)=30.849 E(kin)=58.021 temperature=2.321 | | Etotal =62.894 grad(E)=0.229 E(BOND)=71.209 E(ANGL)=50.799 | | E(DIHE)=13.174 E(IMPR)=10.548 E(VDW )=44.778 E(ELEC)=70.973 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=9.372 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-5712.455 E(kin)=12485.334 temperature=499.476 | | Etotal =-18197.788 grad(E)=35.920 E(BOND)=4676.995 E(ANGL)=3723.257 | | E(DIHE)=2515.192 E(IMPR)=316.827 E(VDW )=961.223 E(ELEC)=-30487.576 | | E(HARM)=0.000 E(CDIH)=26.083 E(NCS )=0.000 E(NOE )=70.209 | | 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 2000 steps ----------------------- | E(kin)+E(total)=610.139 E(kin)=90.760 temperature=3.631 | | Etotal =574.143 grad(E)=0.449 E(BOND)=106.811 E(ANGL)=97.943 | | E(DIHE)=28.336 E(IMPR)=19.554 E(VDW )=319.974 E(ELEC)=803.550 | | E(HARM)=0.000 E(CDIH)=6.463 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8386 SELRPN: 0 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.01926 0.02467 -0.02348 ang. mom. [amu A/ps] :-384442.38964-234231.19066-276673.40024 kin. ener. [Kcal/mol] : 0.76720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 1078531 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)=-1276.487 E(kin)=12722.065 temperature=508.946 | | Etotal =-13998.552 grad(E)=45.039 E(BOND)=6692.426 E(ANGL)=3720.832 | | E(DIHE)=4160.324 E(IMPR)=469.980 E(VDW )=822.863 E(ELEC)=-29953.228 | | E(HARM)=0.000 E(CDIH)=21.947 E(NCS )=0.000 E(NOE )=66.305 | | 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 1079021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3563.382 E(kin)=12489.435 temperature=499.640 | | Etotal =-16052.818 grad(E)=39.432 E(BOND)=4783.246 E(ANGL)=3672.044 | | E(DIHE)=3955.286 E(IMPR)=407.269 E(VDW )=870.891 E(ELEC)=-29841.728 | | E(HARM)=0.000 E(CDIH)=25.857 E(NCS )=0.000 E(NOE )=74.318 | | 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)=-3077.506 E(kin)=12759.528 temperature=510.445 | | Etotal =-15837.033 grad(E)=39.769 E(BOND)=4916.828 E(ANGL)=3637.712 | | E(DIHE)=4016.421 E(IMPR)=408.797 E(VDW )=853.194 E(ELEC)=-29764.556 | | E(HARM)=0.000 E(CDIH)=30.818 E(NCS )=0.000 E(NOE )=63.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=525.816 E(kin)=396.690 temperature=15.870 | | Etotal =303.956 grad(E)=1.136 E(BOND)=219.418 E(ANGL)=109.838 | | E(DIHE)=51.056 E(IMPR)=22.141 E(VDW )=49.934 E(ELEC)=97.728 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=7.505 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1080099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3715.345 E(kin)=12402.459 temperature=496.160 | | Etotal =-16117.804 grad(E)=39.508 E(BOND)=4807.334 E(ANGL)=3633.260 | | E(DIHE)=3947.166 E(IMPR)=409.781 E(VDW )=838.238 E(ELEC)=-29857.597 | | E(HARM)=0.000 E(CDIH)=30.392 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3590.138 E(kin)=12517.102 temperature=500.747 | | Etotal =-16107.240 grad(E)=39.281 E(BOND)=4793.868 E(ANGL)=3601.560 | | E(DIHE)=3961.244 E(IMPR)=403.126 E(VDW )=808.235 E(ELEC)=-29782.849 | | E(HARM)=0.000 E(CDIH)=29.476 E(NCS )=0.000 E(NOE )=78.101 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.408 E(kin)=114.440 temperature=4.578 | | Etotal =136.751 grad(E)=0.324 E(BOND)=92.496 E(ANGL)=72.019 | | E(DIHE)=20.884 E(IMPR)=7.921 E(VDW )=30.985 E(ELEC)=41.598 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=8.085 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3333.822 E(kin)=12638.315 temperature=505.596 | | Etotal =-15972.137 grad(E)=39.525 E(BOND)=4855.348 E(ANGL)=3619.636 | | E(DIHE)=3988.833 E(IMPR)=405.962 E(VDW )=830.714 E(ELEC)=-29773.703 | | E(HARM)=0.000 E(CDIH)=30.147 E(NCS )=0.000 E(NOE )=70.927 | | E(COUP)=0.000 E(CARB)=0.000 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)=454.733 E(kin)=316.105 temperature=12.646 | | Etotal =271.658 grad(E)=0.870 E(BOND)=179.248 E(ANGL)=94.616 | | E(DIHE)=47.776 E(IMPR)=16.868 E(VDW )=47.245 E(ELEC)=75.658 | | E(HARM)=0.000 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=10.598 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1081919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3751.057 E(kin)=12621.727 temperature=504.932 | | Etotal =-16372.784 grad(E)=38.649 E(BOND)=4591.756 E(ANGL)=3506.497 | | E(DIHE)=3949.779 E(IMPR)=401.160 E(VDW )=857.252 E(ELEC)=-29789.119 | | E(HARM)=0.000 E(CDIH)=24.653 E(NCS )=0.000 E(NOE )=85.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3704.372 E(kin)=12506.150 temperature=500.309 | | Etotal =-16210.522 grad(E)=39.127 E(BOND)=4750.382 E(ANGL)=3560.926 | | E(DIHE)=3931.199 E(IMPR)=402.931 E(VDW )=838.675 E(ELEC)=-29796.258 | | E(HARM)=0.000 E(CDIH)=27.974 E(NCS )=0.000 E(NOE )=73.651 | | 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)=23.739 E(kin)=110.056 temperature=4.403 | | Etotal =113.638 grad(E)=0.433 E(BOND)=99.406 E(ANGL)=55.348 | | E(DIHE)=9.567 E(IMPR)=9.780 E(VDW )=26.711 E(ELEC)=42.296 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=5.057 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3457.339 E(kin)=12594.260 temperature=503.833 | | Etotal =-16051.599 grad(E)=39.392 E(BOND)=4820.359 E(ANGL)=3600.066 | | E(DIHE)=3969.621 E(IMPR)=404.951 E(VDW )=833.368 E(ELEC)=-29781.221 | | E(HARM)=0.000 E(CDIH)=29.423 E(NCS )=0.000 E(NOE )=71.835 | | 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 150 steps ----------------------- | E(kin)+E(total)=410.555 E(kin)=273.009 temperature=10.922 | | Etotal =257.160 grad(E)=0.776 E(BOND)=164.809 E(ANGL)=88.064 | | E(DIHE)=47.858 E(IMPR)=14.954 E(VDW )=41.713 E(ELEC)=67.272 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=9.222 | | 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 1082571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3615.655 E(kin)=12383.389 temperature=495.397 | | Etotal =-15999.045 grad(E)=39.235 E(BOND)=4785.058 E(ANGL)=3602.515 | | E(DIHE)=3936.500 E(IMPR)=396.607 E(VDW )=897.719 E(ELEC)=-29743.857 | | E(HARM)=0.000 E(CDIH)=35.948 E(NCS )=0.000 E(NOE )=90.465 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3685.729 E(kin)=12478.302 temperature=499.194 | | Etotal =-16164.030 grad(E)=39.083 E(BOND)=4739.976 E(ANGL)=3576.290 | | E(DIHE)=3948.666 E(IMPR)=399.385 E(VDW )=892.438 E(ELEC)=-29830.978 | | E(HARM)=0.000 E(CDIH)=29.126 E(NCS )=0.000 E(NOE )=81.066 | | 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)=42.845 E(kin)=94.182 temperature=3.768 | | Etotal =99.952 grad(E)=0.324 E(BOND)=86.002 E(ANGL)=48.258 | | E(DIHE)=11.022 E(IMPR)=14.407 E(VDW )=22.786 E(ELEC)=42.791 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=12.734 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3514.436 E(kin)=12565.270 temperature=502.674 | | Etotal =-16079.706 grad(E)=39.315 E(BOND)=4800.263 E(ANGL)=3594.122 | | E(DIHE)=3964.382 E(IMPR)=403.560 E(VDW )=848.135 E(ELEC)=-29793.660 | | E(HARM)=0.000 E(CDIH)=29.348 E(NCS )=0.000 E(NOE )=74.143 | | 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)=369.670 E(kin)=246.250 temperature=9.851 | | Etotal =233.380 grad(E)=0.704 E(BOND)=153.076 E(ANGL)=80.651 | | E(DIHE)=42.784 E(IMPR)=15.014 E(VDW )=45.706 E(ELEC)=65.697 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=10.968 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.04136 0.03726 0.01493 ang. mom. [amu A/ps] : 307945.69468 553445.18146-105195.02657 kin. ener. [Kcal/mol] : 1.66459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-4069.463 E(kin)=11772.356 temperature=470.953 | | Etotal =-15841.819 grad(E)=38.574 E(BOND)=4682.962 E(ANGL)=3703.194 | | E(DIHE)=3936.500 E(IMPR)=555.250 E(VDW )=897.719 E(ELEC)=-29743.857 | | E(HARM)=0.000 E(CDIH)=35.948 E(NCS )=0.000 E(NOE )=90.465 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1081798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4797.512 E(kin)=11851.701 temperature=474.127 | | Etotal =-16649.213 grad(E)=36.176 E(BOND)=4079.751 E(ANGL)=3412.381 | | E(DIHE)=3941.596 E(IMPR)=447.964 E(VDW )=806.350 E(ELEC)=-29451.525 | | E(HARM)=0.000 E(CDIH)=27.972 E(NCS )=0.000 E(NOE )=86.297 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4689.502 E(kin)=11957.943 temperature=478.377 | | Etotal =-16647.444 grad(E)=36.118 E(BOND)=4175.002 E(ANGL)=3417.209 | | E(DIHE)=3931.073 E(IMPR)=476.384 E(VDW )=826.846 E(ELEC)=-29582.962 | | E(HARM)=0.000 E(CDIH)=29.394 E(NCS )=0.000 E(NOE )=79.610 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.777 E(kin)=163.231 temperature=6.530 | | Etotal =117.306 grad(E)=0.462 E(BOND)=100.633 E(ANGL)=60.688 | | E(DIHE)=17.128 E(IMPR)=27.335 E(VDW )=40.468 E(ELEC)=87.655 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=12.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1081660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4700.347 E(kin)=11858.588 temperature=474.403 | | Etotal =-16558.935 grad(E)=35.916 E(BOND)=4137.830 E(ANGL)=3355.888 | | E(DIHE)=3938.658 E(IMPR)=475.516 E(VDW )=646.571 E(ELEC)=-29218.904 | | E(HARM)=0.000 E(CDIH)=28.183 E(NCS )=0.000 E(NOE )=77.323 | | 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)=-4730.230 E(kin)=11860.492 temperature=474.479 | | Etotal =-16590.723 grad(E)=36.059 E(BOND)=4153.936 E(ANGL)=3416.004 | | E(DIHE)=3934.237 E(IMPR)=455.175 E(VDW )=754.504 E(ELEC)=-29420.807 | | E(HARM)=0.000 E(CDIH)=30.738 E(NCS )=0.000 E(NOE )=85.490 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.942 E(kin)=65.646 temperature=2.626 | | Etotal =70.533 grad(E)=0.251 E(BOND)=73.052 E(ANGL)=43.957 | | E(DIHE)=11.571 E(IMPR)=9.090 E(VDW )=66.065 E(ELEC)=98.987 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=4.518 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4709.866 E(kin)=11909.217 temperature=476.428 | | Etotal =-16619.083 grad(E)=36.088 E(BOND)=4164.469 E(ANGL)=3416.607 | | E(DIHE)=3932.655 E(IMPR)=465.779 E(VDW )=790.675 E(ELEC)=-29501.884 | | E(HARM)=0.000 E(CDIH)=30.066 E(NCS )=0.000 E(NOE )=82.550 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.464 E(kin)=133.608 temperature=5.345 | | Etotal =100.857 grad(E)=0.373 E(BOND)=88.559 E(ANGL)=52.991 | | E(DIHE)=14.702 E(IMPR)=22.965 E(VDW )=65.646 E(ELEC)=123.752 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=9.540 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1080378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4817.879 E(kin)=11980.956 temperature=479.298 | | Etotal =-16798.835 grad(E)=35.665 E(BOND)=3993.569 E(ANGL)=3390.979 | | E(DIHE)=3955.005 E(IMPR)=445.789 E(VDW )=730.329 E(ELEC)=-29428.479 | | E(HARM)=0.000 E(CDIH)=38.754 E(NCS )=0.000 E(NOE )=75.220 | | 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)=-4688.195 E(kin)=11890.063 temperature=475.662 | | Etotal =-16578.258 grad(E)=36.073 E(BOND)=4152.228 E(ANGL)=3397.921 | | E(DIHE)=3961.597 E(IMPR)=459.114 E(VDW )=677.375 E(ELEC)=-29339.599 | | E(HARM)=0.000 E(CDIH)=27.112 E(NCS )=0.000 E(NOE )=85.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.733 E(kin)=93.020 temperature=3.721 | | Etotal =109.151 grad(E)=0.343 E(BOND)=65.067 E(ANGL)=48.056 | | E(DIHE)=17.204 E(IMPR)=11.283 E(VDW )=40.200 E(ELEC)=107.178 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=5.330 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4702.642 E(kin)=11902.833 temperature=476.173 | | Etotal =-16605.475 grad(E)=36.083 E(BOND)=4160.389 E(ANGL)=3410.378 | | E(DIHE)=3942.302 E(IMPR)=463.558 E(VDW )=752.908 E(ELEC)=-29447.789 | | E(HARM)=0.000 E(CDIH)=29.082 E(NCS )=0.000 E(NOE )=83.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.533 E(kin)=121.928 temperature=4.878 | | Etotal =105.466 grad(E)=0.363 E(BOND)=81.689 E(ANGL)=52.148 | | E(DIHE)=20.710 E(IMPR)=20.097 E(VDW )=79.147 E(ELEC)=141.036 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=8.531 | | 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 1078691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4857.063 E(kin)=11774.349 temperature=471.033 | | Etotal =-16631.412 grad(E)=36.232 E(BOND)=4175.461 E(ANGL)=3497.937 | | E(DIHE)=3931.617 E(IMPR)=450.877 E(VDW )=909.790 E(ELEC)=-29690.100 | | E(HARM)=0.000 E(CDIH)=24.939 E(NCS )=0.000 E(NOE )=68.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4884.023 E(kin)=11876.506 temperature=475.120 | | Etotal =-16760.530 grad(E)=35.909 E(BOND)=4135.808 E(ANGL)=3392.329 | | E(DIHE)=3933.195 E(IMPR)=463.635 E(VDW )=821.884 E(ELEC)=-29611.209 | | E(HARM)=0.000 E(CDIH)=29.036 E(NCS )=0.000 E(NOE )=74.791 | | 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)=34.756 E(kin)=82.313 temperature=3.293 | | Etotal =89.766 grad(E)=0.398 E(BOND)=55.134 E(ANGL)=53.234 | | E(DIHE)=10.913 E(IMPR)=8.907 E(VDW )=76.566 E(ELEC)=89.416 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=7.532 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4747.987 E(kin)=11896.251 temperature=475.910 | | Etotal =-16644.239 grad(E)=36.040 E(BOND)=4154.244 E(ANGL)=3405.866 | | E(DIHE)=3940.026 E(IMPR)=463.577 E(VDW )=770.152 E(ELEC)=-29488.644 | | E(HARM)=0.000 E(CDIH)=29.070 E(NCS )=0.000 E(NOE )=81.471 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.700 E(kin)=113.902 temperature=4.557 | | Etotal =121.921 grad(E)=0.380 E(BOND)=76.668 E(ANGL)=53.001 | | E(DIHE)=19.157 E(IMPR)=17.965 E(VDW )=83.999 E(ELEC)=148.070 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=9.146 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : -0.01455 -0.02210 -0.01071 ang. mom. [amu A/ps] : -1895.96929-621213.14111 98811.55776 kin. ener. [Kcal/mol] : 0.40815 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-5114.111 E(kin)=11324.846 temperature=453.050 | | Etotal =-16438.957 grad(E)=35.763 E(BOND)=4094.545 E(ANGL)=3590.957 | | E(DIHE)=3931.617 E(IMPR)=631.227 E(VDW )=909.790 E(ELEC)=-29690.100 | | E(HARM)=0.000 E(CDIH)=24.939 E(NCS )=0.000 E(NOE )=68.067 | | 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 1076734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5977.119 E(kin)=11371.214 temperature=454.905 | | Etotal =-17348.333 grad(E)=34.196 E(BOND)=3779.654 E(ANGL)=3233.494 | | E(DIHE)=3921.319 E(IMPR)=523.729 E(VDW )=656.468 E(ELEC)=-29562.554 | | E(HARM)=0.000 E(CDIH)=30.577 E(NCS )=0.000 E(NOE )=68.978 | | 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)=-5741.463 E(kin)=11352.787 temperature=454.168 | | Etotal =-17094.251 grad(E)=34.477 E(BOND)=3901.680 E(ANGL)=3299.884 | | E(DIHE)=3924.830 E(IMPR)=551.291 E(VDW )=840.857 E(ELEC)=-29704.455 | | E(HARM)=0.000 E(CDIH)=25.354 E(NCS )=0.000 E(NOE )=66.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=254.560 E(kin)=104.331 temperature=4.174 | | Etotal =188.527 grad(E)=0.319 E(BOND)=66.824 E(ANGL)=65.298 | | E(DIHE)=14.412 E(IMPR)=27.646 E(VDW )=90.222 E(ELEC)=57.826 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=7.982 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5962.972 E(kin)=11208.583 temperature=448.399 | | Etotal =-17171.555 grad(E)=34.823 E(BOND)=3934.115 E(ANGL)=3243.194 | | E(DIHE)=3927.563 E(IMPR)=491.342 E(VDW )=697.278 E(ELEC)=-29569.925 | | E(HARM)=0.000 E(CDIH)=34.794 E(NCS )=0.000 E(NOE )=70.084 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5942.737 E(kin)=11244.844 temperature=449.850 | | Etotal =-17187.581 grad(E)=34.369 E(BOND)=3862.163 E(ANGL)=3186.111 | | E(DIHE)=3937.190 E(IMPR)=519.353 E(VDW )=656.753 E(ELEC)=-29457.061 | | E(HARM)=0.000 E(CDIH)=28.177 E(NCS )=0.000 E(NOE )=79.733 | | 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)=78.016 E(kin)=82.010 temperature=3.281 | | Etotal =104.499 grad(E)=0.180 E(BOND)=52.240 E(ANGL)=45.138 | | E(DIHE)=9.718 E(IMPR)=20.335 E(VDW )=32.244 E(ELEC)=81.534 | | E(HARM)=0.000 E(CDIH)=6.598 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 100 steps ----------------------------- | E(kin)+E(total)=-5842.100 E(kin)=11298.816 temperature=452.009 | | Etotal =-17140.916 grad(E)=34.423 E(BOND)=3881.921 E(ANGL)=3242.998 | | E(DIHE)=3931.010 E(IMPR)=535.322 E(VDW )=748.805 E(ELEC)=-29580.758 | | E(HARM)=0.000 E(CDIH)=26.765 E(NCS )=0.000 E(NOE )=73.021 | | 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 100 steps ----------------------- | E(kin)+E(total)=213.475 E(kin)=108.251 temperature=4.331 | | Etotal =159.402 grad(E)=0.265 E(BOND)=63.147 E(ANGL)=79.917 | | E(DIHE)=13.757 E(IMPR)=29.050 E(VDW )=114.296 E(ELEC)=142.467 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=10.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6003.243 E(kin)=11362.226 temperature=454.546 | | Etotal =-17365.468 grad(E)=34.413 E(BOND)=3788.637 E(ANGL)=3159.243 | | E(DIHE)=3928.407 E(IMPR)=499.839 E(VDW )=909.121 E(ELEC)=-29747.304 | | E(HARM)=0.000 E(CDIH)=18.807 E(NCS )=0.000 E(NOE )=77.782 | | 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)=-5983.458 E(kin)=11258.303 temperature=450.388 | | Etotal =-17241.760 grad(E)=34.317 E(BOND)=3868.169 E(ANGL)=3175.591 | | E(DIHE)=3931.315 E(IMPR)=495.262 E(VDW )=753.256 E(ELEC)=-29566.842 | | E(HARM)=0.000 E(CDIH)=26.683 E(NCS )=0.000 E(NOE )=74.806 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.612 E(kin)=68.625 temperature=2.745 | | Etotal =72.354 grad(E)=0.282 E(BOND)=52.391 E(ANGL)=47.379 | | E(DIHE)=14.048 E(IMPR)=7.884 E(VDW )=72.140 E(ELEC)=91.691 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=4.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5889.219 E(kin)=11285.311 temperature=451.469 | | Etotal =-17174.531 grad(E)=34.388 E(BOND)=3877.337 E(ANGL)=3220.529 | | E(DIHE)=3931.112 E(IMPR)=521.969 E(VDW )=750.289 E(ELEC)=-29576.119 | | E(HARM)=0.000 E(CDIH)=26.738 E(NCS )=0.000 E(NOE )=73.616 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.882 E(kin)=98.726 temperature=3.950 | | Etotal =144.721 grad(E)=0.275 E(BOND)=60.128 E(ANGL)=77.561 | | E(DIHE)=13.856 E(IMPR)=30.659 E(VDW )=102.216 E(ELEC)=127.971 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=8.658 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5989.897 E(kin)=11249.634 temperature=450.042 | | Etotal =-17239.531 grad(E)=34.158 E(BOND)=3837.231 E(ANGL)=3211.774 | | E(DIHE)=3911.675 E(IMPR)=505.908 E(VDW )=758.096 E(ELEC)=-29565.301 | | E(HARM)=0.000 E(CDIH)=21.040 E(NCS )=0.000 E(NOE )=80.046 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6057.250 E(kin)=11241.683 temperature=449.724 | | Etotal =-17298.932 grad(E)=34.261 E(BOND)=3862.467 E(ANGL)=3209.415 | | E(DIHE)=3925.036 E(IMPR)=509.803 E(VDW )=783.057 E(ELEC)=-29690.692 | | E(HARM)=0.000 E(CDIH)=23.228 E(NCS )=0.000 E(NOE )=78.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.866 E(kin)=62.754 temperature=2.510 | | Etotal =73.954 grad(E)=0.306 E(BOND)=43.716 E(ANGL)=50.186 | | E(DIHE)=21.353 E(IMPR)=7.942 E(VDW )=69.214 E(ELEC)=92.597 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=7.510 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5931.227 E(kin)=11274.404 temperature=451.033 | | Etotal =-17205.631 grad(E)=34.356 E(BOND)=3873.620 E(ANGL)=3217.750 | | E(DIHE)=3929.593 E(IMPR)=518.927 E(VDW )=758.481 E(ELEC)=-29604.762 | | E(HARM)=0.000 E(CDIH)=25.860 E(NCS )=0.000 E(NOE )=74.900 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.075 E(kin)=93.013 temperature=3.721 | | Etotal =141.341 grad(E)=0.288 E(BOND)=56.840 E(ANGL)=71.865 | | E(DIHE)=16.275 E(IMPR)=27.358 E(VDW )=96.099 E(ELEC)=129.951 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=8.676 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.01036 0.03981 0.06235 ang. mom. [amu A/ps] : 62574.05477 -7346.02958 -26469.20487 kin. ener. [Kcal/mol] : 2.79608 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-6304.127 E(kin)=10712.085 temperature=428.537 | | Etotal =-17016.212 grad(E)=33.805 E(BOND)=3766.529 E(ANGL)=3303.431 | | E(DIHE)=3911.675 E(IMPR)=708.272 E(VDW )=758.096 E(ELEC)=-29565.301 | | E(HARM)=0.000 E(CDIH)=21.040 E(NCS )=0.000 E(NOE )=80.046 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7243.754 E(kin)=10731.435 temperature=429.311 | | Etotal =-17975.189 grad(E)=32.386 E(BOND)=3616.635 E(ANGL)=2891.906 | | E(DIHE)=3910.107 E(IMPR)=541.562 E(VDW )=906.292 E(ELEC)=-29956.983 | | E(HARM)=0.000 E(CDIH)=24.015 E(NCS )=0.000 E(NOE )=91.277 | | 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)=-6950.330 E(kin)=10737.433 temperature=429.551 | | Etotal =-17687.763 grad(E)=32.765 E(BOND)=3669.474 E(ANGL)=3037.355 | | E(DIHE)=3909.785 E(IMPR)=577.718 E(VDW )=799.744 E(ELEC)=-29784.159 | | E(HARM)=0.000 E(CDIH)=21.654 E(NCS )=0.000 E(NOE )=80.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=259.012 E(kin)=95.043 temperature=3.802 | | Etotal =186.549 grad(E)=0.252 E(BOND)=55.970 E(ANGL)=68.993 | | E(DIHE)=12.626 E(IMPR)=34.314 E(VDW )=55.697 E(ELEC)=130.482 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=9.443 | | 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 1077058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7293.995 E(kin)=10576.690 temperature=423.120 | | Etotal =-17870.686 grad(E)=32.605 E(BOND)=3663.022 E(ANGL)=2933.255 | | E(DIHE)=3944.892 E(IMPR)=536.009 E(VDW )=852.724 E(ELEC)=-29911.675 | | E(HARM)=0.000 E(CDIH)=31.943 E(NCS )=0.000 E(NOE )=79.144 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7266.994 E(kin)=10626.907 temperature=425.129 | | Etotal =-17893.900 grad(E)=32.517 E(BOND)=3626.890 E(ANGL)=2953.142 | | E(DIHE)=3933.089 E(IMPR)=530.463 E(VDW )=838.420 E(ELEC)=-29868.714 | | E(HARM)=0.000 E(CDIH)=23.150 E(NCS )=0.000 E(NOE )=69.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.275 E(kin)=66.534 temperature=2.662 | | Etotal =72.519 grad(E)=0.228 E(BOND)=50.612 E(ANGL)=38.464 | | E(DIHE)=15.438 E(IMPR)=15.452 E(VDW )=24.013 E(ELEC)=62.007 | | E(HARM)=0.000 E(CDIH)=7.501 E(NCS )=0.000 E(NOE )=10.568 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7108.662 E(kin)=10682.170 temperature=427.340 | | Etotal =-17790.832 grad(E)=32.641 E(BOND)=3648.182 E(ANGL)=2995.249 | | E(DIHE)=3921.437 E(IMPR)=554.090 E(VDW )=819.082 E(ELEC)=-29826.436 | | E(HARM)=0.000 E(CDIH)=22.402 E(NCS )=0.000 E(NOE )=75.163 | | E(COUP)=0.000 E(CARB)=0.000 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)=243.455 E(kin)=98.914 temperature=3.957 | | Etotal =175.080 grad(E)=0.271 E(BOND)=57.450 E(ANGL)=69.948 | | E(DIHE)=18.293 E(IMPR)=35.586 E(VDW )=47.046 E(ELEC)=110.556 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=11.433 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7391.871 E(kin)=10635.017 temperature=425.454 | | Etotal =-18026.888 grad(E)=32.241 E(BOND)=3633.385 E(ANGL)=2904.676 | | E(DIHE)=3932.407 E(IMPR)=551.574 E(VDW )=788.300 E(ELEC)=-29959.949 | | E(HARM)=0.000 E(CDIH)=29.928 E(NCS )=0.000 E(NOE )=92.791 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7341.080 E(kin)=10637.009 temperature=425.534 | | Etotal =-17978.089 grad(E)=32.431 E(BOND)=3614.527 E(ANGL)=2919.624 | | E(DIHE)=3934.462 E(IMPR)=544.398 E(VDW )=788.401 E(ELEC)=-29888.458 | | E(HARM)=0.000 E(CDIH)=23.285 E(NCS )=0.000 E(NOE )=85.672 | | 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)=31.795 E(kin)=47.201 temperature=1.888 | | Etotal =53.065 grad(E)=0.151 E(BOND)=36.637 E(ANGL)=40.067 | | E(DIHE)=13.160 E(IMPR)=9.260 E(VDW )=34.995 E(ELEC)=31.425 | | E(HARM)=0.000 E(CDIH)=5.062 E(NCS )=0.000 E(NOE )=8.136 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7186.135 E(kin)=10667.116 temperature=426.738 | | Etotal =-17853.251 grad(E)=32.571 E(BOND)=3636.964 E(ANGL)=2970.040 | | E(DIHE)=3925.778 E(IMPR)=550.859 E(VDW )=808.855 E(ELEC)=-29847.110 | | E(HARM)=0.000 E(CDIH)=22.696 E(NCS )=0.000 E(NOE )=78.666 | | 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 150 steps ----------------------- | E(kin)+E(total)=227.716 E(kin)=87.855 temperature=3.515 | | Etotal =170.781 grad(E)=0.258 E(BOND)=53.846 E(ANGL)=71.189 | | E(DIHE)=17.847 E(IMPR)=29.895 E(VDW )=45.749 E(ELEC)=96.604 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=11.565 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1075972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7338.506 E(kin)=10595.359 temperature=423.867 | | Etotal =-17933.865 grad(E)=32.520 E(BOND)=3662.750 E(ANGL)=2939.730 | | E(DIHE)=3924.556 E(IMPR)=526.793 E(VDW )=896.189 E(ELEC)=-29989.281 | | E(HARM)=0.000 E(CDIH)=29.716 E(NCS )=0.000 E(NOE )=75.682 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7377.667 E(kin)=10616.501 temperature=424.713 | | Etotal =-17994.168 grad(E)=32.407 E(BOND)=3621.691 E(ANGL)=2958.669 | | E(DIHE)=3934.408 E(IMPR)=552.268 E(VDW )=798.753 E(ELEC)=-29955.474 | | E(HARM)=0.000 E(CDIH)=21.184 E(NCS )=0.000 E(NOE )=74.334 | | 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)=37.920 E(kin)=52.920 temperature=2.117 | | Etotal =62.252 grad(E)=0.138 E(BOND)=44.289 E(ANGL)=45.603 | | E(DIHE)=8.280 E(IMPR)=17.189 E(VDW )=44.735 E(ELEC)=35.762 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=5.659 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7234.018 E(kin)=10654.462 temperature=426.232 | | Etotal =-17888.480 grad(E)=32.530 E(BOND)=3633.146 E(ANGL)=2967.197 | | E(DIHE)=3927.936 E(IMPR)=551.212 E(VDW )=806.330 E(ELEC)=-29874.201 | | E(HARM)=0.000 E(CDIH)=22.318 E(NCS )=0.000 E(NOE )=77.583 | | 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 200 steps ----------------------- | E(kin)+E(total)=214.776 E(kin)=83.483 temperature=3.340 | | Etotal =162.993 grad(E)=0.244 E(BOND)=52.045 E(ANGL)=65.917 | | E(DIHE)=16.431 E(IMPR)=27.286 E(VDW )=45.707 E(ELEC)=97.574 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=10.575 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.01254 -0.01801 0.02727 ang. mom. [amu A/ps] : -95058.57942-357393.28157 -9064.02951 kin. ener. [Kcal/mol] : 0.61415 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-7835.261 E(kin)=9868.700 temperature=394.797 | | Etotal =-17703.961 grad(E)=32.245 E(BOND)=3596.478 E(ANGL)=3025.189 | | E(DIHE)=3924.556 E(IMPR)=737.511 E(VDW )=896.189 E(ELEC)=-29989.281 | | E(HARM)=0.000 E(CDIH)=29.716 E(NCS )=0.000 E(NOE )=75.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8562.774 E(kin)=10138.886 temperature=405.606 | | Etotal =-18701.660 grad(E)=31.048 E(BOND)=3392.644 E(ANGL)=2693.549 | | E(DIHE)=3931.842 E(IMPR)=545.285 E(VDW )=806.236 E(ELEC)=-30178.262 | | E(HARM)=0.000 E(CDIH)=21.119 E(NCS )=0.000 E(NOE )=85.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8215.792 E(kin)=10092.763 temperature=403.761 | | Etotal =-18308.555 grad(E)=31.417 E(BOND)=3450.726 E(ANGL)=2825.098 | | E(DIHE)=3941.231 E(IMPR)=589.813 E(VDW )=791.606 E(ELEC)=-29996.522 | | E(HARM)=0.000 E(CDIH)=20.906 E(NCS )=0.000 E(NOE )=68.588 | | 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 50 steps ----------------------- | E(kin)+E(total)=206.071 E(kin)=58.824 temperature=2.353 | | Etotal =203.055 grad(E)=0.209 E(BOND)=53.965 E(ANGL)=68.148 | | E(DIHE)=12.657 E(IMPR)=46.568 E(VDW )=54.019 E(ELEC)=104.076 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=7.796 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8451.239 E(kin)=9920.420 temperature=396.866 | | Etotal =-18371.659 grad(E)=31.400 E(BOND)=3472.707 E(ANGL)=2780.130 | | E(DIHE)=3924.874 E(IMPR)=543.900 E(VDW )=862.698 E(ELEC)=-30071.514 | | E(HARM)=0.000 E(CDIH)=39.630 E(NCS )=0.000 E(NOE )=75.916 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8551.620 E(kin)=9979.448 temperature=399.228 | | Etotal =-18531.068 grad(E)=31.198 E(BOND)=3404.425 E(ANGL)=2740.198 | | E(DIHE)=3928.511 E(IMPR)=540.351 E(VDW )=791.658 E(ELEC)=-30041.306 | | E(HARM)=0.000 E(CDIH)=25.691 E(NCS )=0.000 E(NOE )=79.404 | | 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)=76.227 E(kin)=55.432 temperature=2.218 | | Etotal =98.742 grad(E)=0.187 E(BOND)=37.427 E(ANGL)=41.345 | | E(DIHE)=14.892 E(IMPR)=13.641 E(VDW )=39.287 E(ELEC)=55.135 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=10.487 | | 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)=-8383.706 E(kin)=10036.106 temperature=401.494 | | Etotal =-18419.811 grad(E)=31.307 E(BOND)=3427.576 E(ANGL)=2782.648 | | E(DIHE)=3934.871 E(IMPR)=565.082 E(VDW )=791.632 E(ELEC)=-30018.914 | | E(HARM)=0.000 E(CDIH)=23.298 E(NCS )=0.000 E(NOE )=73.996 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=228.764 E(kin)=80.477 temperature=3.219 | | Etotal =194.599 grad(E)=0.227 E(BOND)=51.889 E(ANGL)=70.560 | | E(DIHE)=15.213 E(IMPR)=42.296 E(VDW )=47.231 E(ELEC)=86.239 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=10.706 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8601.076 E(kin)=10026.650 temperature=401.116 | | Etotal =-18627.726 grad(E)=31.293 E(BOND)=3396.929 E(ANGL)=2810.224 | | E(DIHE)=3920.657 E(IMPR)=541.645 E(VDW )=835.914 E(ELEC)=-30227.857 | | E(HARM)=0.000 E(CDIH)=16.344 E(NCS )=0.000 E(NOE )=78.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8520.879 E(kin)=10021.366 temperature=400.905 | | Etotal =-18542.245 grad(E)=31.181 E(BOND)=3422.858 E(ANGL)=2777.593 | | E(DIHE)=3918.769 E(IMPR)=550.185 E(VDW )=888.587 E(ELEC)=-30200.747 | | E(HARM)=0.000 E(CDIH)=23.638 E(NCS )=0.000 E(NOE )=76.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.808 E(kin)=49.028 temperature=1.961 | | Etotal =66.935 grad(E)=0.223 E(BOND)=41.468 E(ANGL)=40.783 | | E(DIHE)=9.565 E(IMPR)=17.798 E(VDW )=22.827 E(ELEC)=38.686 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=4.279 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8429.430 E(kin)=10031.192 temperature=401.298 | | Etotal =-18460.623 grad(E)=31.265 E(BOND)=3426.003 E(ANGL)=2780.963 | | E(DIHE)=3929.504 E(IMPR)=560.116 E(VDW )=823.950 E(ELEC)=-30079.525 | | E(HARM)=0.000 E(CDIH)=23.412 E(NCS )=0.000 E(NOE )=74.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.501 E(kin)=71.883 temperature=2.876 | | Etotal =173.408 grad(E)=0.233 E(BOND)=48.715 E(ANGL)=62.284 | | E(DIHE)=15.570 E(IMPR)=36.709 E(VDW )=61.236 E(ELEC)=113.157 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=9.185 | | 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 1076708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8628.133 E(kin)=10013.283 temperature=400.581 | | Etotal =-18641.416 grad(E)=31.310 E(BOND)=3447.725 E(ANGL)=2813.885 | | E(DIHE)=3900.331 E(IMPR)=584.113 E(VDW )=869.393 E(ELEC)=-30368.397 | | E(HARM)=0.000 E(CDIH)=25.757 E(NCS )=0.000 E(NOE )=85.776 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8675.498 E(kin)=10001.493 temperature=400.110 | | Etotal =-18676.990 grad(E)=31.071 E(BOND)=3405.473 E(ANGL)=2770.876 | | E(DIHE)=3898.506 E(IMPR)=561.564 E(VDW )=873.799 E(ELEC)=-30290.189 | | E(HARM)=0.000 E(CDIH)=22.285 E(NCS )=0.000 E(NOE )=80.696 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.333 E(kin)=42.654 temperature=1.706 | | Etotal =46.019 grad(E)=0.154 E(BOND)=38.511 E(ANGL)=42.350 | | E(DIHE)=9.218 E(IMPR)=11.026 E(VDW )=23.339 E(ELEC)=32.296 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=7.808 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8490.947 E(kin)=10023.767 temperature=401.001 | | Etotal =-18514.715 grad(E)=31.217 E(BOND)=3420.871 E(ANGL)=2778.441 | | E(DIHE)=3921.754 E(IMPR)=560.478 E(VDW )=836.412 E(ELEC)=-30132.191 | | E(HARM)=0.000 E(CDIH)=23.130 E(NCS )=0.000 E(NOE )=76.390 | | 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 200 steps ----------------------- | E(kin)+E(total)=203.515 E(kin)=67.050 temperature=2.682 | | Etotal =178.494 grad(E)=0.232 E(BOND)=47.219 E(ANGL)=58.111 | | E(DIHE)=19.576 E(IMPR)=32.272 E(VDW )=58.433 E(ELEC)=134.852 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=9.203 | | E(COUP)=0.000 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] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.01182 -0.00764 -0.00639 ang. mom. [amu A/ps] :-261281.50503-583829.41389 -90873.93189 kin. ener. [Kcal/mol] : 0.11972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-9066.694 E(kin)=9319.380 temperature=372.822 | | Etotal =-18386.075 grad(E)=31.157 E(BOND)=3389.246 E(ANGL)=2894.060 | | E(DIHE)=3900.331 E(IMPR)=817.759 E(VDW )=869.393 E(ELEC)=-30368.397 | | E(HARM)=0.000 E(CDIH)=25.757 E(NCS )=0.000 E(NOE )=85.776 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9798.827 E(kin)=9362.693 temperature=374.555 | | Etotal =-19161.520 grad(E)=30.450 E(BOND)=3218.432 E(ANGL)=2741.338 | | E(DIHE)=3939.776 E(IMPR)=541.032 E(VDW )=763.857 E(ELEC)=-30465.642 | | E(HARM)=0.000 E(CDIH)=18.170 E(NCS )=0.000 E(NOE )=81.518 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9507.050 E(kin)=9463.801 temperature=378.599 | | Etotal =-18970.850 grad(E)=30.492 E(BOND)=3255.694 E(ANGL)=2709.220 | | E(DIHE)=3917.829 E(IMPR)=630.354 E(VDW )=817.520 E(ELEC)=-30401.667 | | E(HARM)=0.000 E(CDIH)=23.158 E(NCS )=0.000 E(NOE )=77.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=235.293 E(kin)=67.777 temperature=2.711 | | Etotal =207.835 grad(E)=0.226 E(BOND)=45.666 E(ANGL)=58.851 | | E(DIHE)=13.129 E(IMPR)=57.279 E(VDW )=43.738 E(ELEC)=52.044 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=9.709 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9950.181 E(kin)=9318.916 temperature=372.803 | | Etotal =-19269.097 grad(E)=30.194 E(BOND)=3248.242 E(ANGL)=2568.029 | | E(DIHE)=3937.435 E(IMPR)=593.076 E(VDW )=1049.921 E(ELEC)=-30764.731 | | E(HARM)=0.000 E(CDIH)=25.065 E(NCS )=0.000 E(NOE )=73.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9852.853 E(kin)=9390.830 temperature=375.680 | | Etotal =-19243.682 grad(E)=30.214 E(BOND)=3234.148 E(ANGL)=2641.833 | | E(DIHE)=3935.960 E(IMPR)=571.287 E(VDW )=935.154 E(ELEC)=-30667.263 | | E(HARM)=0.000 E(CDIH)=22.541 E(NCS )=0.000 E(NOE )=82.659 | | 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)=57.618 E(kin)=61.376 temperature=2.455 | | Etotal =82.942 grad(E)=0.185 E(BOND)=40.901 E(ANGL)=41.531 | | E(DIHE)=11.293 E(IMPR)=11.921 E(VDW )=57.655 E(ELEC)=72.211 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=6.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9679.951 E(kin)=9427.315 temperature=377.140 | | Etotal =-19107.266 grad(E)=30.353 E(BOND)=3244.921 E(ANGL)=2675.526 | | E(DIHE)=3926.894 E(IMPR)=600.820 E(VDW )=876.337 E(ELEC)=-30534.465 | | E(HARM)=0.000 E(CDIH)=22.849 E(NCS )=0.000 E(NOE )=79.851 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=243.385 E(kin)=74.240 temperature=2.970 | | Etotal =208.918 grad(E)=0.249 E(BOND)=44.668 E(ANGL)=61.069 | | E(DIHE)=15.236 E(IMPR)=50.831 E(VDW )=77.961 E(ELEC)=146.958 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=8.651 | | 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 1077793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10087.354 E(kin)=9461.067 temperature=378.490 | | Etotal =-19548.421 grad(E)=29.662 E(BOND)=3183.595 E(ANGL)=2514.399 | | E(DIHE)=3949.281 E(IMPR)=508.227 E(VDW )=1075.681 E(ELEC)=-30879.913 | | E(HARM)=0.000 E(CDIH)=20.954 E(NCS )=0.000 E(NOE )=79.355 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10035.434 E(kin)=9392.882 temperature=375.762 | | Etotal =-19428.316 grad(E)=30.067 E(BOND)=3212.522 E(ANGL)=2565.483 | | E(DIHE)=3935.912 E(IMPR)=543.694 E(VDW )=1072.233 E(ELEC)=-30849.292 | | E(HARM)=0.000 E(CDIH)=22.206 E(NCS )=0.000 E(NOE )=68.925 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.131 E(kin)=45.699 temperature=1.828 | | Etotal =64.046 grad(E)=0.219 E(BOND)=37.109 E(ANGL)=33.918 | | E(DIHE)=11.024 E(IMPR)=29.071 E(VDW )=42.133 E(ELEC)=60.931 | | E(HARM)=0.000 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=9.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9798.446 E(kin)=9415.837 temperature=376.681 | | Etotal =-19214.283 grad(E)=30.258 E(BOND)=3234.121 E(ANGL)=2638.845 | | E(DIHE)=3929.900 E(IMPR)=581.778 E(VDW )=941.636 E(ELEC)=-30639.407 | | E(HARM)=0.000 E(CDIH)=22.635 E(NCS )=0.000 E(NOE )=76.209 | | 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)=261.819 E(kin)=68.073 temperature=2.723 | | Etotal =231.020 grad(E)=0.275 E(BOND)=44.971 E(ANGL)=74.570 | | E(DIHE)=14.606 E(IMPR)=52.244 E(VDW )=114.767 E(ELEC)=194.065 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=10.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10087.486 E(kin)=9349.044 temperature=374.009 | | Etotal =-19436.530 grad(E)=30.098 E(BOND)=3210.531 E(ANGL)=2599.696 | | E(DIHE)=3922.925 E(IMPR)=595.177 E(VDW )=1030.196 E(ELEC)=-30889.237 | | E(HARM)=0.000 E(CDIH)=20.229 E(NCS )=0.000 E(NOE )=73.953 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10067.981 E(kin)=9372.243 temperature=374.937 | | Etotal =-19440.224 grad(E)=30.060 E(BOND)=3217.789 E(ANGL)=2568.657 | | E(DIHE)=3933.490 E(IMPR)=578.798 E(VDW )=992.004 E(ELEC)=-30821.529 | | E(HARM)=0.000 E(CDIH)=18.307 E(NCS )=0.000 E(NOE )=72.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.842 E(kin)=38.234 temperature=1.530 | | Etotal =40.311 grad(E)=0.197 E(BOND)=39.576 E(ANGL)=35.151 | | E(DIHE)=9.582 E(IMPR)=26.251 E(VDW )=35.774 E(ELEC)=59.179 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=3.725 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9865.829 E(kin)=9404.939 temperature=376.245 | | Etotal =-19270.768 grad(E)=30.208 E(BOND)=3230.038 E(ANGL)=2621.298 | | E(DIHE)=3930.798 E(IMPR)=581.033 E(VDW )=954.228 E(ELEC)=-30684.938 | | E(HARM)=0.000 E(CDIH)=21.553 E(NCS )=0.000 E(NOE )=75.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=255.140 E(kin)=64.786 temperature=2.592 | | Etotal =223.619 grad(E)=0.271 E(BOND)=44.254 E(ANGL)=73.506 | | E(DIHE)=13.615 E(IMPR)=47.128 E(VDW )=103.317 E(ELEC)=187.990 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=9.393 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : -0.03697 -0.06128 0.03391 ang. mom. [amu A/ps] : 241870.59364-283157.15396 -55323.61968 kin. ener. [Kcal/mol] : 3.14269 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-10245.843 E(kin)=8928.495 temperature=357.184 | | Etotal =-19174.337 grad(E)=30.059 E(BOND)=3156.720 E(ANGL)=2677.629 | | E(DIHE)=3922.925 E(IMPR)=833.249 E(VDW )=1030.196 E(ELEC)=-30889.237 | | E(HARM)=0.000 E(CDIH)=20.229 E(NCS )=0.000 E(NOE )=73.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11082.046 E(kin)=8798.333 temperature=351.977 | | Etotal =-19880.379 grad(E)=29.300 E(BOND)=3014.511 E(ANGL)=2479.090 | | E(DIHE)=3946.646 E(IMPR)=543.497 E(VDW )=931.319 E(ELEC)=-30896.604 | | E(HARM)=0.000 E(CDIH)=29.326 E(NCS )=0.000 E(NOE )=71.837 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10854.413 E(kin)=8849.372 temperature=354.019 | | Etotal =-19703.784 grad(E)=29.393 E(BOND)=3106.831 E(ANGL)=2499.181 | | E(DIHE)=3918.118 E(IMPR)=611.831 E(VDW )=925.176 E(ELEC)=-30863.734 | | E(HARM)=0.000 E(CDIH)=20.873 E(NCS )=0.000 E(NOE )=77.941 | | 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)=241.838 E(kin)=92.868 temperature=3.715 | | Etotal =167.686 grad(E)=0.237 E(BOND)=56.916 E(ANGL)=59.359 | | E(DIHE)=12.529 E(IMPR)=61.468 E(VDW )=45.861 E(ELEC)=38.702 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=7.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11347.641 E(kin)=8778.746 temperature=351.194 | | Etotal =-20126.387 grad(E)=29.132 E(BOND)=3099.606 E(ANGL)=2374.145 | | E(DIHE)=3941.939 E(IMPR)=567.322 E(VDW )=1063.828 E(ELEC)=-31275.995 | | E(HARM)=0.000 E(CDIH)=22.967 E(NCS )=0.000 E(NOE )=79.800 | | 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)=-11218.417 E(kin)=8781.121 temperature=351.289 | | Etotal =-19999.539 grad(E)=29.132 E(BOND)=3071.639 E(ANGL)=2427.414 | | E(DIHE)=3949.210 E(IMPR)=550.986 E(VDW )=1002.132 E(ELEC)=-31093.275 | | E(HARM)=0.000 E(CDIH)=23.989 E(NCS )=0.000 E(NOE )=68.366 | | 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 50 steps ----------------------- | E(kin)+E(total)=70.156 E(kin)=46.145 temperature=1.846 | | Etotal =83.955 grad(E)=0.156 E(BOND)=44.835 E(ANGL)=33.512 | | E(DIHE)=12.156 E(IMPR)=16.273 E(VDW )=66.280 E(ELEC)=127.098 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=7.848 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11036.415 E(kin)=8815.246 temperature=352.654 | | Etotal =-19851.661 grad(E)=29.262 E(BOND)=3089.235 E(ANGL)=2463.297 | | E(DIHE)=3933.664 E(IMPR)=581.408 E(VDW )=963.654 E(ELEC)=-30978.504 | | E(HARM)=0.000 E(CDIH)=22.431 E(NCS )=0.000 E(NOE )=73.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.614 E(kin)=80.880 temperature=3.236 | | Etotal =198.623 grad(E)=0.239 E(BOND)=54.170 E(ANGL)=60.091 | | E(DIHE)=19.850 E(IMPR)=54.287 E(VDW )=68.765 E(ELEC)=148.318 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=9.231 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1075813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11392.552 E(kin)=8763.926 temperature=350.601 | | Etotal =-20156.478 grad(E)=28.934 E(BOND)=3031.014 E(ANGL)=2417.001 | | E(DIHE)=3938.205 E(IMPR)=549.049 E(VDW )=1027.802 E(ELEC)=-31192.237 | | E(HARM)=0.000 E(CDIH)=16.974 E(NCS )=0.000 E(NOE )=55.715 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11433.956 E(kin)=8753.540 temperature=350.185 | | Etotal =-20187.496 grad(E)=28.941 E(BOND)=3061.847 E(ANGL)=2408.311 | | E(DIHE)=3940.981 E(IMPR)=540.246 E(VDW )=1040.170 E(ELEC)=-31274.993 | | E(HARM)=0.000 E(CDIH)=21.126 E(NCS )=0.000 E(NOE )=74.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.223 E(kin)=44.574 temperature=1.783 | | Etotal =51.334 grad(E)=0.147 E(BOND)=39.742 E(ANGL)=26.537 | | E(DIHE)=9.436 E(IMPR)=12.430 E(VDW )=16.695 E(ELEC)=48.178 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=7.917 | | E(COUP)=0.000 E(CARB)=0.000 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)=-11168.929 E(kin)=8794.677 temperature=351.831 | | Etotal =-19963.606 grad(E)=29.155 E(BOND)=3080.106 E(ANGL)=2444.968 | | E(DIHE)=3936.103 E(IMPR)=567.688 E(VDW )=989.159 E(ELEC)=-31077.334 | | E(HARM)=0.000 E(CDIH)=21.996 E(NCS )=0.000 E(NOE )=73.708 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=280.805 E(kin)=76.612 temperature=3.065 | | Etotal =228.566 grad(E)=0.261 E(BOND)=51.473 E(ANGL)=57.566 | | E(DIHE)=17.443 E(IMPR)=48.915 E(VDW )=67.427 E(ELEC)=187.012 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=8.850 | | 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 1076476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11330.732 E(kin)=8780.713 temperature=351.272 | | Etotal =-20111.444 grad(E)=28.969 E(BOND)=3062.574 E(ANGL)=2451.175 | | E(DIHE)=3927.039 E(IMPR)=547.419 E(VDW )=1092.256 E(ELEC)=-31283.131 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=75.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11379.428 E(kin)=8741.531 temperature=349.705 | | Etotal =-20120.959 grad(E)=29.010 E(BOND)=3060.350 E(ANGL)=2459.265 | | E(DIHE)=3930.705 E(IMPR)=543.143 E(VDW )=1038.275 E(ELEC)=-31248.409 | | E(HARM)=0.000 E(CDIH)=19.534 E(NCS )=0.000 E(NOE )=76.178 | | 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)=21.615 E(kin)=32.219 temperature=1.289 | | Etotal =38.959 grad(E)=0.116 E(BOND)=26.094 E(ANGL)=28.229 | | E(DIHE)=9.286 E(IMPR)=14.547 E(VDW )=27.535 E(ELEC)=49.354 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=11.704 | | 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)=-11221.553 E(kin)=8781.391 temperature=351.300 | | Etotal =-20002.944 grad(E)=29.119 E(BOND)=3075.167 E(ANGL)=2448.542 | | E(DIHE)=3934.753 E(IMPR)=561.551 E(VDW )=1001.438 E(ELEC)=-31120.103 | | E(HARM)=0.000 E(CDIH)=21.380 E(NCS )=0.000 E(NOE )=74.325 | | 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 200 steps ----------------------- | E(kin)+E(total)=259.930 E(kin)=72.050 temperature=2.882 | | Etotal =210.247 grad(E)=0.242 E(BOND)=47.228 E(ANGL)=52.182 | | E(DIHE)=15.976 E(IMPR)=44.276 E(VDW )=63.653 E(ELEC)=179.796 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=9.702 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.00945 0.00743 -0.01940 ang. mom. [amu A/ps] :-128750.64221-570408.04738 229039.59457 kin. ener. [Kcal/mol] : 0.26090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-11781.123 E(kin)=8087.718 temperature=323.549 | | Etotal =-19868.841 grad(E)=28.999 E(BOND)=3010.420 E(ANGL)=2526.965 | | E(DIHE)=3927.039 E(IMPR)=766.387 E(VDW )=1092.256 E(ELEC)=-31283.131 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=75.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1077780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12568.068 E(kin)=8154.153 temperature=326.207 | | Etotal =-20722.221 grad(E)=28.168 E(BOND)=2903.681 E(ANGL)=2281.937 | | E(DIHE)=3943.472 E(IMPR)=529.228 E(VDW )=1155.738 E(ELEC)=-31629.327 | | E(HARM)=0.000 E(CDIH)=23.832 E(NCS )=0.000 E(NOE )=69.218 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12263.683 E(kin)=8221.356 temperature=328.895 | | Etotal =-20485.039 grad(E)=28.285 E(BOND)=2944.590 E(ANGL)=2345.921 | | E(DIHE)=3932.039 E(IMPR)=568.525 E(VDW )=1003.466 E(ELEC)=-31379.401 | | E(HARM)=0.000 E(CDIH)=23.271 E(NCS )=0.000 E(NOE )=76.551 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=247.283 E(kin)=66.055 temperature=2.643 | | Etotal =212.989 grad(E)=0.269 E(BOND)=42.126 E(ANGL)=66.869 | | E(DIHE)=8.437 E(IMPR)=45.561 E(VDW )=55.506 E(ELEC)=105.788 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=7.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12788.948 E(kin)=8129.058 temperature=325.203 | | Etotal =-20918.006 grad(E)=27.937 E(BOND)=2897.832 E(ANGL)=2222.452 | | E(DIHE)=3934.568 E(IMPR)=532.292 E(VDW )=1197.073 E(ELEC)=-31796.239 | | E(HARM)=0.000 E(CDIH)=23.693 E(NCS )=0.000 E(NOE )=70.323 | | 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)=-12689.583 E(kin)=8150.118 temperature=326.045 | | Etotal =-20839.702 grad(E)=27.922 E(BOND)=2909.685 E(ANGL)=2279.423 | | E(DIHE)=3940.954 E(IMPR)=518.797 E(VDW )=1182.303 E(ELEC)=-31768.112 | | E(HARM)=0.000 E(CDIH)=22.141 E(NCS )=0.000 E(NOE )=75.107 | | 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)=67.075 E(kin)=33.137 temperature=1.326 | | Etotal =70.647 grad(E)=0.148 E(BOND)=41.531 E(ANGL)=22.220 | | E(DIHE)=8.442 E(IMPR)=10.935 E(VDW )=24.023 E(ELEC)=43.810 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=4.093 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12476.633 E(kin)=8185.737 temperature=327.470 | | Etotal =-20662.370 grad(E)=28.103 E(BOND)=2927.138 E(ANGL)=2312.672 | | E(DIHE)=3936.496 E(IMPR)=543.661 E(VDW )=1092.885 E(ELEC)=-31573.757 | | E(HARM)=0.000 E(CDIH)=22.706 E(NCS )=0.000 E(NOE )=75.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=279.592 E(kin)=63.241 temperature=2.530 | | Etotal =237.958 grad(E)=0.283 E(BOND)=45.324 E(ANGL)=59.900 | | E(DIHE)=9.545 E(IMPR)=41.424 E(VDW )=99.120 E(ELEC)=210.545 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=6.345 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1080516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12838.796 E(kin)=8171.692 temperature=326.909 | | Etotal =-21010.488 grad(E)=27.668 E(BOND)=2804.971 E(ANGL)=2292.724 | | E(DIHE)=3922.298 E(IMPR)=523.823 E(VDW )=1191.739 E(ELEC)=-31832.681 | | E(HARM)=0.000 E(CDIH)=18.279 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)=-12843.937 E(kin)=8130.304 temperature=325.253 | | Etotal =-20974.241 grad(E)=27.786 E(BOND)=2884.687 E(ANGL)=2251.839 | | E(DIHE)=3931.477 E(IMPR)=501.016 E(VDW )=1211.373 E(ELEC)=-31848.426 | | E(HARM)=0.000 E(CDIH)=25.735 E(NCS )=0.000 E(NOE )=68.056 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.481 E(kin)=39.447 temperature=1.578 | | Etotal =36.323 grad(E)=0.164 E(BOND)=37.484 E(ANGL)=27.953 | | E(DIHE)=9.836 E(IMPR)=19.724 E(VDW )=24.613 E(ELEC)=25.345 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=3.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12599.068 E(kin)=8167.259 temperature=326.731 | | Etotal =-20766.327 grad(E)=27.998 E(BOND)=2912.987 E(ANGL)=2292.394 | | E(DIHE)=3934.823 E(IMPR)=529.446 E(VDW )=1132.381 E(ELEC)=-31665.313 | | E(HARM)=0.000 E(CDIH)=23.716 E(NCS )=0.000 E(NOE )=73.238 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=286.680 E(kin)=62.192 temperature=2.488 | | Etotal =244.547 grad(E)=0.291 E(BOND)=47.311 E(ANGL)=58.948 | | E(DIHE)=9.929 E(IMPR)=40.961 E(VDW )=99.356 E(ELEC)=215.713 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=6.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1082927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12915.395 E(kin)=8138.512 temperature=325.581 | | Etotal =-21053.907 grad(E)=27.869 E(BOND)=2854.568 E(ANGL)=2304.176 | | E(DIHE)=3905.023 E(IMPR)=514.528 E(VDW )=1244.336 E(ELEC)=-31963.741 | | E(HARM)=0.000 E(CDIH)=20.835 E(NCS )=0.000 E(NOE )=66.369 | | 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)=-12891.884 E(kin)=8134.329 temperature=325.414 | | Etotal =-21026.213 grad(E)=27.732 E(BOND)=2895.463 E(ANGL)=2249.684 | | E(DIHE)=3914.367 E(IMPR)=503.773 E(VDW )=1223.525 E(ELEC)=-31905.928 | | E(HARM)=0.000 E(CDIH)=22.593 E(NCS )=0.000 E(NOE )=70.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.679 E(kin)=39.529 temperature=1.581 | | Etotal =48.082 grad(E)=0.162 E(BOND)=36.009 E(ANGL)=28.431 | | E(DIHE)=11.070 E(IMPR)=17.270 E(VDW )=20.758 E(ELEC)=58.679 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=4.085 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12672.272 E(kin)=8159.027 temperature=326.402 | | Etotal =-20831.299 grad(E)=27.931 E(BOND)=2908.606 E(ANGL)=2281.717 | | E(DIHE)=3929.709 E(IMPR)=523.028 E(VDW )=1155.167 E(ELEC)=-31725.467 | | E(HARM)=0.000 E(CDIH)=23.435 E(NCS )=0.000 E(NOE )=72.506 | | E(COUP)=0.000 E(CARB)=0.000 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)=279.283 E(kin)=59.117 temperature=2.365 | | Etotal =241.028 grad(E)=0.289 E(BOND)=45.392 E(ANGL)=56.127 | | E(DIHE)=13.529 E(IMPR)=38.164 E(VDW )=95.232 E(ELEC)=215.906 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=6.286 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.02165 0.02626 -0.03401 ang. mom. [amu A/ps] : 107284.17838-227254.48361 399604.69019 kin. ener. [Kcal/mol] : 1.15985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-13234.962 E(kin)=7594.976 temperature=303.837 | | Etotal =-20829.938 grad(E)=28.020 E(BOND)=2808.278 E(ANGL)=2373.725 | | E(DIHE)=3905.023 E(IMPR)=715.237 E(VDW )=1244.336 E(ELEC)=-31963.741 | | E(HARM)=0.000 E(CDIH)=20.835 E(NCS )=0.000 E(NOE )=66.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14079.756 E(kin)=7533.322 temperature=301.371 | | Etotal =-21613.078 grad(E)=26.810 E(BOND)=2632.691 E(ANGL)=2201.882 | | E(DIHE)=3916.562 E(IMPR)=498.629 E(VDW )=1247.847 E(ELEC)=-32210.262 | | E(HARM)=0.000 E(CDIH)=28.957 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13787.279 E(kin)=7600.754 temperature=304.068 | | Etotal =-21388.033 grad(E)=27.116 E(BOND)=2751.793 E(ANGL)=2199.077 | | E(DIHE)=3920.973 E(IMPR)=527.313 E(VDW )=1196.705 E(ELEC)=-32079.950 | | E(HARM)=0.000 E(CDIH)=24.996 E(NCS )=0.000 E(NOE )=71.059 | | 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)=244.882 E(kin)=77.869 temperature=3.115 | | Etotal =195.837 grad(E)=0.281 E(BOND)=57.065 E(ANGL)=48.667 | | E(DIHE)=9.390 E(IMPR)=52.003 E(VDW )=42.283 E(ELEC)=87.419 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=5.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1089060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14266.011 E(kin)=7511.635 temperature=300.503 | | Etotal =-21777.646 grad(E)=26.549 E(BOND)=2666.603 E(ANGL)=2161.702 | | E(DIHE)=3943.592 E(IMPR)=459.599 E(VDW )=1267.049 E(ELEC)=-32364.582 | | E(HARM)=0.000 E(CDIH)=18.218 E(NCS )=0.000 E(NOE )=70.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14166.240 E(kin)=7520.892 temperature=300.873 | | Etotal =-21687.132 grad(E)=26.816 E(BOND)=2722.368 E(ANGL)=2142.402 | | E(DIHE)=3922.414 E(IMPR)=485.915 E(VDW )=1278.516 E(ELEC)=-32334.005 | | E(HARM)=0.000 E(CDIH)=23.610 E(NCS )=0.000 E(NOE )=71.649 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.277 E(kin)=44.318 temperature=1.773 | | Etotal =87.047 grad(E)=0.218 E(BOND)=53.482 E(ANGL)=34.050 | | E(DIHE)=8.158 E(IMPR)=22.159 E(VDW )=22.705 E(ELEC)=66.443 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=2.018 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13976.759 E(kin)=7560.823 temperature=302.471 | | Etotal =-21537.582 grad(E)=26.966 E(BOND)=2737.080 E(ANGL)=2170.740 | | E(DIHE)=3921.694 E(IMPR)=506.614 E(VDW )=1237.610 E(ELEC)=-32206.977 | | E(HARM)=0.000 E(CDIH)=24.303 E(NCS )=0.000 E(NOE )=71.354 | | 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 100 steps ----------------------- | E(kin)+E(total)=262.002 E(kin)=74.889 temperature=2.996 | | Etotal =212.908 grad(E)=0.293 E(BOND)=57.226 E(ANGL)=50.665 | | E(DIHE)=8.825 E(IMPR)=45.013 E(VDW )=53.150 E(ELEC)=148.877 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=4.452 | | 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 1091720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14245.111 E(kin)=7537.448 temperature=301.536 | | Etotal =-21782.559 grad(E)=26.574 E(BOND)=2663.729 E(ANGL)=2084.940 | | E(DIHE)=3928.524 E(IMPR)=471.916 E(VDW )=1371.858 E(ELEC)=-32409.357 | | E(HARM)=0.000 E(CDIH)=23.593 E(NCS )=0.000 E(NOE )=82.238 | | 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)=-14239.822 E(kin)=7497.511 temperature=299.938 | | Etotal =-21737.334 grad(E)=26.747 E(BOND)=2703.332 E(ANGL)=2140.111 | | E(DIHE)=3948.468 E(IMPR)=475.754 E(VDW )=1323.503 E(ELEC)=-32420.045 | | E(HARM)=0.000 E(CDIH)=20.944 E(NCS )=0.000 E(NOE )=70.600 | | 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)=11.309 E(kin)=31.395 temperature=1.256 | | Etotal =32.945 grad(E)=0.197 E(BOND)=60.762 E(ANGL)=34.583 | | E(DIHE)=11.464 E(IMPR)=20.025 E(VDW )=33.164 E(ELEC)=51.198 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=5.690 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14064.447 E(kin)=7539.719 temperature=301.626 | | Etotal =-21604.166 grad(E)=26.893 E(BOND)=2725.831 E(ANGL)=2160.530 | | E(DIHE)=3930.618 E(IMPR)=496.327 E(VDW )=1266.241 E(ELEC)=-32278.000 | | E(HARM)=0.000 E(CDIH)=23.183 E(NCS )=0.000 E(NOE )=71.103 | | 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 150 steps ----------------------- | E(kin)+E(total)=247.354 E(kin)=70.414 temperature=2.817 | | Etotal =198.616 grad(E)=0.284 E(BOND)=60.556 E(ANGL)=48.150 | | E(DIHE)=15.970 E(IMPR)=41.183 E(VDW )=62.365 E(ELEC)=160.432 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=4.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1096095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14374.346 E(kin)=7565.500 temperature=302.658 | | Etotal =-21939.846 grad(E)=26.454 E(BOND)=2601.972 E(ANGL)=2127.694 | | E(DIHE)=3916.636 E(IMPR)=482.036 E(VDW )=1333.620 E(ELEC)=-32492.999 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=75.145 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14300.867 E(kin)=7515.606 temperature=300.662 | | Etotal =-21816.473 grad(E)=26.683 E(BOND)=2698.971 E(ANGL)=2122.406 | | E(DIHE)=3914.413 E(IMPR)=490.402 E(VDW )=1342.125 E(ELEC)=-32477.420 | | E(HARM)=0.000 E(CDIH)=20.037 E(NCS )=0.000 E(NOE )=72.595 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.839 E(kin)=36.412 temperature=1.457 | | Etotal =48.527 grad(E)=0.187 E(BOND)=57.139 E(ANGL)=29.586 | | E(DIHE)=7.949 E(IMPR)=19.534 E(VDW )=27.855 E(ELEC)=60.887 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=6.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14123.552 E(kin)=7533.691 temperature=301.385 | | Etotal =-21657.243 grad(E)=26.840 E(BOND)=2719.116 E(ANGL)=2150.999 | | E(DIHE)=3926.567 E(IMPR)=494.846 E(VDW )=1285.212 E(ELEC)=-32327.855 | | E(HARM)=0.000 E(CDIH)=22.397 E(NCS )=0.000 E(NOE )=71.476 | | 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 200 steps ----------------------- | E(kin)+E(total)=237.771 E(kin)=64.491 temperature=2.580 | | Etotal =196.536 grad(E)=0.279 E(BOND)=60.842 E(ANGL)=47.225 | | E(DIHE)=16.010 E(IMPR)=37.068 E(VDW )=64.735 E(ELEC)=166.395 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=5.390 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : -0.00421 0.03221 -0.00652 ang. mom. [amu A/ps] : -29252.80757 352221.99713 72730.86085 kin. ener. [Kcal/mol] : 0.55007 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-14840.122 E(kin)=6929.750 temperature=277.225 | | Etotal =-21769.873 grad(E)=26.668 E(BOND)=2559.024 E(ANGL)=2194.786 | | E(DIHE)=3916.636 E(IMPR)=627.866 E(VDW )=1333.620 E(ELEC)=-32492.999 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=75.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1098698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15522.880 E(kin)=6843.985 temperature=273.794 | | Etotal =-22366.865 grad(E)=25.885 E(BOND)=2543.171 E(ANGL)=1977.976 | | E(DIHE)=3943.473 E(IMPR)=480.913 E(VDW )=1323.096 E(ELEC)=-32733.181 | | E(HARM)=0.000 E(CDIH)=19.546 E(NCS )=0.000 E(NOE )=78.141 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15305.743 E(kin)=6955.061 temperature=278.237 | | Etotal =-22260.804 grad(E)=26.070 E(BOND)=2599.897 E(ANGL)=2027.229 | | E(DIHE)=3932.821 E(IMPR)=494.823 E(VDW )=1270.736 E(ELEC)=-32681.807 | | E(HARM)=0.000 E(CDIH)=21.416 E(NCS )=0.000 E(NOE )=74.079 | | 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)=217.350 E(kin)=65.991 temperature=2.640 | | Etotal =168.360 grad(E)=0.222 E(BOND)=47.497 E(ANGL)=45.267 | | E(DIHE)=8.807 E(IMPR)=36.235 E(VDW )=30.872 E(ELEC)=88.985 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=4.285 | | 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 1099227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15634.634 E(kin)=6884.771 temperature=275.425 | | Etotal =-22519.405 grad(E)=25.792 E(BOND)=2512.179 E(ANGL)=2010.703 | | E(DIHE)=3925.593 E(IMPR)=468.526 E(VDW )=1478.253 E(ELEC)=-32998.265 | | E(HARM)=0.000 E(CDIH)=17.277 E(NCS )=0.000 E(NOE )=66.330 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15581.282 E(kin)=6889.431 temperature=275.612 | | Etotal =-22470.713 grad(E)=25.797 E(BOND)=2573.609 E(ANGL)=1981.879 | | E(DIHE)=3940.229 E(IMPR)=464.815 E(VDW )=1367.933 E(ELEC)=-32897.965 | | E(HARM)=0.000 E(CDIH)=19.572 E(NCS )=0.000 E(NOE )=79.215 | | 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)=38.297 E(kin)=35.715 temperature=1.429 | | Etotal =48.206 grad(E)=0.163 E(BOND)=46.991 E(ANGL)=23.319 | | E(DIHE)=7.255 E(IMPR)=16.498 E(VDW )=36.677 E(ELEC)=66.937 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=5.388 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15443.512 E(kin)=6922.246 temperature=276.924 | | Etotal =-22365.758 grad(E)=25.933 E(BOND)=2586.753 E(ANGL)=2004.554 | | E(DIHE)=3936.525 E(IMPR)=479.819 E(VDW )=1319.335 E(ELEC)=-32789.886 | | E(HARM)=0.000 E(CDIH)=20.494 E(NCS )=0.000 E(NOE )=76.647 | | 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 100 steps ----------------------- | E(kin)+E(total)=208.169 E(kin)=62.386 temperature=2.496 | | Etotal =162.326 grad(E)=0.238 E(BOND)=49.039 E(ANGL)=42.551 | | E(DIHE)=8.878 E(IMPR)=31.901 E(VDW )=59.253 E(ELEC)=133.718 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=5.504 | | 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 1099789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15837.369 E(kin)=6803.717 temperature=272.183 | | Etotal =-22641.086 grad(E)=25.857 E(BOND)=2512.597 E(ANGL)=2018.078 | | E(DIHE)=3934.728 E(IMPR)=466.577 E(VDW )=1363.951 E(ELEC)=-33021.176 | | E(HARM)=0.000 E(CDIH)=18.446 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15743.680 E(kin)=6897.885 temperature=275.950 | | Etotal =-22641.565 grad(E)=25.660 E(BOND)=2561.743 E(ANGL)=1948.923 | | E(DIHE)=3931.086 E(IMPR)=464.457 E(VDW )=1467.357 E(ELEC)=-33102.677 | | E(HARM)=0.000 E(CDIH)=20.932 E(NCS )=0.000 E(NOE )=66.614 | | 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)=75.979 E(kin)=41.136 temperature=1.646 | | Etotal =80.901 grad(E)=0.197 E(BOND)=49.610 E(ANGL)=39.119 | | E(DIHE)=10.816 E(IMPR)=15.044 E(VDW )=51.625 E(ELEC)=51.928 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=2.355 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15543.568 E(kin)=6914.126 temperature=276.600 | | Etotal =-22457.694 grad(E)=25.842 E(BOND)=2578.416 E(ANGL)=1986.010 | | E(DIHE)=3934.712 E(IMPR)=474.699 E(VDW )=1368.676 E(ELEC)=-32894.150 | | E(HARM)=0.000 E(CDIH)=20.640 E(NCS )=0.000 E(NOE )=73.303 | | 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 150 steps ----------------------- | E(kin)+E(total)=225.469 E(kin)=57.364 temperature=2.295 | | Etotal =191.448 grad(E)=0.259 E(BOND)=50.622 E(ANGL)=49.040 | | E(DIHE)=9.905 E(IMPR)=28.396 E(VDW )=89.989 E(ELEC)=185.906 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=6.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1100855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15801.671 E(kin)=6882.719 temperature=275.343 | | Etotal =-22684.391 grad(E)=25.512 E(BOND)=2492.949 E(ANGL)=1958.064 | | E(DIHE)=3956.893 E(IMPR)=468.937 E(VDW )=1379.848 E(ELEC)=-33025.602 | | E(HARM)=0.000 E(CDIH)=17.551 E(NCS )=0.000 E(NOE )=66.971 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15781.924 E(kin)=6871.545 temperature=274.896 | | Etotal =-22653.468 grad(E)=25.618 E(BOND)=2555.613 E(ANGL)=1952.581 | | E(DIHE)=3942.531 E(IMPR)=456.815 E(VDW )=1382.429 E(ELEC)=-33030.864 | | E(HARM)=0.000 E(CDIH)=19.381 E(NCS )=0.000 E(NOE )=68.044 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.650 E(kin)=39.483 temperature=1.579 | | Etotal =40.318 grad(E)=0.236 E(BOND)=38.663 E(ANGL)=28.418 | | E(DIHE)=6.868 E(IMPR)=10.805 E(VDW )=17.806 E(ELEC)=36.720 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=3.544 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15603.157 E(kin)=6903.481 temperature=276.174 | | Etotal =-22506.638 grad(E)=25.786 E(BOND)=2572.716 E(ANGL)=1977.653 | | E(DIHE)=3936.667 E(IMPR)=470.228 E(VDW )=1372.114 E(ELEC)=-32928.328 | | E(HARM)=0.000 E(CDIH)=20.325 E(NCS )=0.000 E(NOE )=71.988 | | E(COUP)=0.000 E(CARB)=0.000 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)=221.058 E(kin)=56.548 temperature=2.262 | | Etotal =187.302 grad(E)=0.272 E(BOND)=48.920 E(ANGL)=47.065 | | E(DIHE)=9.841 E(IMPR)=26.342 E(VDW )=78.666 E(ELEC)=172.518 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=6.452 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : -0.03402 -0.00004 0.04042 ang. mom. [amu A/ps] :-125413.66255 169916.52093-337622.03675 kin. ener. [Kcal/mol] : 1.39878 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-16197.354 E(kin)=6320.996 temperature=252.871 | | Etotal =-22518.350 grad(E)=25.954 E(BOND)=2451.923 E(ANGL)=2021.526 | | E(DIHE)=3956.893 E(IMPR)=612.540 E(VDW )=1379.848 E(ELEC)=-33025.602 | | E(HARM)=0.000 E(CDIH)=17.551 E(NCS )=0.000 E(NOE )=66.971 | | 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 1102333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16981.020 E(kin)=6347.284 temperature=253.923 | | Etotal =-23328.304 grad(E)=24.754 E(BOND)=2360.504 E(ANGL)=1799.288 | | E(DIHE)=3953.833 E(IMPR)=425.008 E(VDW )=1445.923 E(ELEC)=-33400.226 | | E(HARM)=0.000 E(CDIH)=21.118 E(NCS )=0.000 E(NOE )=66.248 | | 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)=-16697.408 E(kin)=6345.337 temperature=253.845 | | Etotal =-23042.745 grad(E)=25.151 E(BOND)=2442.307 E(ANGL)=1856.853 | | E(DIHE)=3963.744 E(IMPR)=458.627 E(VDW )=1375.895 E(ELEC)=-33234.447 | | E(HARM)=0.000 E(CDIH)=20.232 E(NCS )=0.000 E(NOE )=74.043 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=237.373 E(kin)=55.852 temperature=2.234 | | Etotal =195.893 grad(E)=0.247 E(BOND)=47.558 E(ANGL)=47.582 | | E(DIHE)=8.246 E(IMPR)=29.119 E(VDW )=27.367 E(ELEC)=104.725 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=7.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1103289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17154.544 E(kin)=6298.364 temperature=251.966 | | Etotal =-23452.908 grad(E)=24.590 E(BOND)=2375.197 E(ANGL)=1832.344 | | E(DIHE)=3957.521 E(IMPR)=439.293 E(VDW )=1470.435 E(ELEC)=-33615.242 | | E(HARM)=0.000 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=67.662 | | 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)=-17086.570 E(kin)=6269.433 temperature=250.809 | | Etotal =-23356.003 grad(E)=24.726 E(BOND)=2406.392 E(ANGL)=1813.703 | | E(DIHE)=3948.239 E(IMPR)=427.928 E(VDW )=1489.581 E(ELEC)=-33530.028 | | E(HARM)=0.000 E(CDIH)=17.938 E(NCS )=0.000 E(NOE )=70.244 | | 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)=45.262 E(kin)=29.010 temperature=1.161 | | Etotal =49.788 grad(E)=0.168 E(BOND)=29.006 E(ANGL)=33.101 | | E(DIHE)=6.470 E(IMPR)=14.528 E(VDW )=16.071 E(ELEC)=65.990 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=3.891 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16891.989 E(kin)=6307.385 temperature=252.327 | | Etotal =-23199.374 grad(E)=24.939 E(BOND)=2424.350 E(ANGL)=1835.278 | | E(DIHE)=3955.991 E(IMPR)=443.277 E(VDW )=1432.738 E(ELEC)=-33382.237 | | E(HARM)=0.000 E(CDIH)=19.085 E(NCS )=0.000 E(NOE )=72.143 | | 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 100 steps ----------------------- | E(kin)+E(total)=258.958 E(kin)=58.488 temperature=2.340 | | Etotal =212.035 grad(E)=0.299 E(BOND)=43.290 E(ANGL)=46.318 | | E(DIHE)=10.725 E(IMPR)=27.660 E(VDW )=61.113 E(ELEC)=171.765 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=5.996 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1105295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17319.382 E(kin)=6268.705 temperature=250.780 | | Etotal =-23588.087 grad(E)=24.543 E(BOND)=2374.293 E(ANGL)=1810.333 | | E(DIHE)=3932.944 E(IMPR)=435.705 E(VDW )=1532.305 E(ELEC)=-33771.652 | | E(HARM)=0.000 E(CDIH)=17.199 E(NCS )=0.000 E(NOE )=80.786 | | 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)=-17229.627 E(kin)=6268.999 temperature=250.791 | | Etotal =-23498.627 grad(E)=24.587 E(BOND)=2394.147 E(ANGL)=1809.712 | | E(DIHE)=3948.112 E(IMPR)=436.017 E(VDW )=1518.067 E(ELEC)=-33698.757 | | E(HARM)=0.000 E(CDIH)=18.507 E(NCS )=0.000 E(NOE )=75.569 | | 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)=56.225 E(kin)=26.284 temperature=1.051 | | Etotal =65.230 grad(E)=0.162 E(BOND)=34.370 E(ANGL)=25.167 | | E(DIHE)=7.738 E(IMPR)=15.258 E(VDW )=33.740 E(ELEC)=60.017 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=6.813 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17004.535 E(kin)=6294.590 temperature=251.815 | | Etotal =-23299.125 grad(E)=24.821 E(BOND)=2414.282 E(ANGL)=1826.756 | | E(DIHE)=3953.365 E(IMPR)=440.857 E(VDW )=1461.181 E(ELEC)=-33487.744 | | E(HARM)=0.000 E(CDIH)=18.892 E(NCS )=0.000 E(NOE )=73.285 | | 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 150 steps ----------------------- | E(kin)+E(total)=266.633 E(kin)=53.276 temperature=2.131 | | Etotal =226.476 grad(E)=0.310 E(BOND)=42.963 E(ANGL)=42.268 | | E(DIHE)=10.509 E(IMPR)=24.482 E(VDW )=66.987 E(ELEC)=207.684 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=6.484 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1108347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17361.288 E(kin)=6234.713 temperature=249.420 | | Etotal =-23596.001 grad(E)=24.568 E(BOND)=2364.710 E(ANGL)=1851.031 | | E(DIHE)=3944.620 E(IMPR)=418.620 E(VDW )=1637.642 E(ELEC)=-33906.619 | | E(HARM)=0.000 E(CDIH)=24.100 E(NCS )=0.000 E(NOE )=69.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17327.918 E(kin)=6253.928 temperature=250.188 | | Etotal =-23581.846 grad(E)=24.493 E(BOND)=2394.714 E(ANGL)=1816.845 | | E(DIHE)=3930.937 E(IMPR)=422.281 E(VDW )=1549.186 E(ELEC)=-33791.255 | | E(HARM)=0.000 E(CDIH)=21.240 E(NCS )=0.000 E(NOE )=74.206 | | 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)=19.536 E(kin)=23.583 temperature=0.943 | | Etotal =32.201 grad(E)=0.134 E(BOND)=33.220 E(ANGL)=20.853 | | E(DIHE)=8.703 E(IMPR)=9.925 E(VDW )=50.808 E(ELEC)=81.880 | | E(HARM)=0.000 E(CDIH)=3.768 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17085.381 E(kin)=6284.424 temperature=251.408 | | Etotal =-23369.805 grad(E)=24.739 E(BOND)=2409.390 E(ANGL)=1824.278 | | E(DIHE)=3947.758 E(IMPR)=436.213 E(VDW )=1483.182 E(ELEC)=-33563.622 | | E(HARM)=0.000 E(CDIH)=19.479 E(NCS )=0.000 E(NOE )=73.515 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=270.228 E(kin)=50.772 temperature=2.031 | | Etotal =231.765 grad(E)=0.311 E(BOND)=41.618 E(ANGL)=38.303 | | E(DIHE)=14.003 E(IMPR)=23.213 E(VDW )=73.912 E(ELEC)=226.490 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=6.241 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : -0.00904 -0.02170 -0.01418 ang. mom. [amu A/ps] :-162824.59551 280601.41713-112770.54137 kin. ener. [Kcal/mol] : 0.37768 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-17850.737 E(kin)=5592.637 temperature=223.733 | | Etotal =-23443.374 grad(E)=25.177 E(BOND)=2329.510 E(ANGL)=1913.448 | | E(DIHE)=3944.620 E(IMPR)=544.029 E(VDW )=1637.642 E(ELEC)=-33906.619 | | E(HARM)=0.000 E(CDIH)=24.100 E(NCS )=0.000 E(NOE )=69.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1111171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18551.958 E(kin)=5605.167 temperature=224.235 | | Etotal =-24157.125 grad(E)=24.049 E(BOND)=2245.203 E(ANGL)=1689.787 | | E(DIHE)=3970.136 E(IMPR)=400.412 E(VDW )=1579.940 E(ELEC)=-34128.432 | | E(HARM)=0.000 E(CDIH)=14.760 E(NCS )=0.000 E(NOE )=71.070 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18289.974 E(kin)=5709.612 temperature=228.413 | | Etotal =-23999.586 grad(E)=24.141 E(BOND)=2308.326 E(ANGL)=1713.591 | | E(DIHE)=3941.517 E(IMPR)=427.965 E(VDW )=1552.925 E(ELEC)=-34028.307 | | E(HARM)=0.000 E(CDIH)=17.439 E(NCS )=0.000 E(NOE )=66.958 | | 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)=215.583 E(kin)=52.434 temperature=2.098 | | Etotal =178.791 grad(E)=0.317 E(BOND)=39.908 E(ANGL)=48.127 | | E(DIHE)=8.479 E(IMPR)=21.190 E(VDW )=52.109 E(ELEC)=73.558 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=2.798 | | 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 1112116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18667.424 E(kin)=5624.250 temperature=224.998 | | Etotal =-24291.674 grad(E)=23.835 E(BOND)=2254.946 E(ANGL)=1679.886 | | E(DIHE)=3963.999 E(IMPR)=408.474 E(VDW )=1621.383 E(ELEC)=-34297.924 | | E(HARM)=0.000 E(CDIH)=12.707 E(NCS )=0.000 E(NOE )=64.855 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18612.846 E(kin)=5638.956 temperature=225.586 | | Etotal =-24251.802 grad(E)=23.789 E(BOND)=2274.145 E(ANGL)=1664.179 | | E(DIHE)=3964.374 E(IMPR)=416.927 E(VDW )=1623.155 E(ELEC)=-34284.665 | | E(HARM)=0.000 E(CDIH)=17.058 E(NCS )=0.000 E(NOE )=73.026 | | 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)=44.980 E(kin)=27.485 temperature=1.100 | | Etotal =52.090 grad(E)=0.201 E(BOND)=31.104 E(ANGL)=20.676 | | E(DIHE)=8.828 E(IMPR)=10.913 E(VDW )=20.463 E(ELEC)=71.355 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=5.880 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18451.410 E(kin)=5674.284 temperature=227.000 | | Etotal =-24125.694 grad(E)=23.965 E(BOND)=2291.236 E(ANGL)=1688.885 | | E(DIHE)=3952.945 E(IMPR)=422.446 E(VDW )=1588.040 E(ELEC)=-34156.486 | | E(HARM)=0.000 E(CDIH)=17.248 E(NCS )=0.000 E(NOE )=69.992 | | 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 100 steps ----------------------- | E(kin)+E(total)=224.301 E(kin)=54.776 temperature=2.191 | | Etotal =182.327 grad(E)=0.319 E(BOND)=39.650 E(ANGL)=44.523 | | E(DIHE)=14.336 E(IMPR)=17.734 E(VDW )=52.916 E(ELEC)=147.245 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=5.514 | | 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 1114056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18853.620 E(kin)=5673.143 temperature=226.954 | | Etotal =-24526.763 grad(E)=23.312 E(BOND)=2203.567 E(ANGL)=1613.160 | | E(DIHE)=3961.879 E(IMPR)=375.586 E(VDW )=1707.606 E(ELEC)=-34480.380 | | E(HARM)=0.000 E(CDIH)=18.194 E(NCS )=0.000 E(NOE )=73.624 | | 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)=-18750.035 E(kin)=5647.136 temperature=225.914 | | Etotal =-24397.171 grad(E)=23.664 E(BOND)=2271.766 E(ANGL)=1655.302 | | E(DIHE)=3959.963 E(IMPR)=400.613 E(VDW )=1676.801 E(ELEC)=-34450.983 | | E(HARM)=0.000 E(CDIH)=15.632 E(NCS )=0.000 E(NOE )=73.735 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.576 E(kin)=28.088 temperature=1.124 | | Etotal =60.139 grad(E)=0.168 E(BOND)=36.394 E(ANGL)=29.629 | | E(DIHE)=6.502 E(IMPR)=10.226 E(VDW )=28.900 E(ELEC)=66.273 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=5.756 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18550.952 E(kin)=5665.235 temperature=226.638 | | Etotal =-24216.186 grad(E)=23.865 E(BOND)=2284.746 E(ANGL)=1677.691 | | E(DIHE)=3955.285 E(IMPR)=415.168 E(VDW )=1617.627 E(ELEC)=-34254.652 | | E(HARM)=0.000 E(CDIH)=16.710 E(NCS )=0.000 E(NOE )=71.240 | | 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 150 steps ----------------------- | E(kin)+E(total)=232.690 E(kin)=49.265 temperature=1.971 | | Etotal =199.362 grad(E)=0.312 E(BOND)=39.671 E(ANGL)=43.183 | | E(DIHE)=12.730 E(IMPR)=18.720 E(VDW )=62.417 E(ELEC)=187.593 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=5.867 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1116243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18878.959 E(kin)=5613.631 temperature=224.573 | | Etotal =-24492.589 grad(E)=23.646 E(BOND)=2217.380 E(ANGL)=1698.769 | | E(DIHE)=3927.668 E(IMPR)=408.303 E(VDW )=1693.043 E(ELEC)=-34521.152 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=66.385 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18845.018 E(kin)=5626.993 temperature=225.108 | | Etotal =-24472.011 grad(E)=23.580 E(BOND)=2256.827 E(ANGL)=1637.892 | | E(DIHE)=3941.519 E(IMPR)=406.321 E(VDW )=1720.563 E(ELEC)=-34524.183 | | E(HARM)=0.000 E(CDIH)=18.295 E(NCS )=0.000 E(NOE )=70.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.158 E(kin)=24.804 temperature=0.992 | | Etotal =32.342 grad(E)=0.113 E(BOND)=35.010 E(ANGL)=28.815 | | E(DIHE)=8.086 E(IMPR)=11.391 E(VDW )=29.352 E(ELEC)=43.754 | | E(HARM)=0.000 E(CDIH)=2.106 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18624.468 E(kin)=5655.674 temperature=226.255 | | Etotal =-24280.143 grad(E)=23.793 E(BOND)=2277.766 E(ANGL)=1667.741 | | E(DIHE)=3951.843 E(IMPR)=412.956 E(VDW )=1643.361 E(ELEC)=-34322.034 | | E(HARM)=0.000 E(CDIH)=17.106 E(NCS )=0.000 E(NOE )=71.119 | | 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 200 steps ----------------------- | E(kin)+E(total)=238.587 E(kin)=47.416 temperature=1.897 | | Etotal =205.771 grad(E)=0.302 E(BOND)=40.410 E(ANGL)=43.625 | | E(DIHE)=13.168 E(IMPR)=17.606 E(VDW )=71.582 E(ELEC)=201.229 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=5.763 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.02138 0.02022 0.00846 ang. mom. [amu A/ps] :-201860.07553-308678.61960 -35828.17263 kin. ener. [Kcal/mol] : 0.46974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-19511.851 E(kin)=4923.685 temperature=196.972 | | Etotal =-24435.536 grad(E)=23.802 E(BOND)=2184.628 E(ANGL)=1759.180 | | E(DIHE)=3927.668 E(IMPR)=437.697 E(VDW )=1693.043 E(ELEC)=-34521.152 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=66.385 | | 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 1117958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20111.533 E(kin)=5029.886 temperature=201.221 | | Etotal =-25141.419 grad(E)=22.703 E(BOND)=2138.576 E(ANGL)=1503.903 | | E(DIHE)=3946.732 E(IMPR)=375.835 E(VDW )=1706.098 E(ELEC)=-34895.648 | | E(HARM)=0.000 E(CDIH)=23.105 E(NCS )=0.000 E(NOE )=59.979 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19840.342 E(kin)=5074.067 temperature=202.988 | | Etotal =-24914.409 grad(E)=22.917 E(BOND)=2179.614 E(ANGL)=1544.166 | | E(DIHE)=3931.778 E(IMPR)=385.561 E(VDW )=1692.829 E(ELEC)=-34736.051 | | E(HARM)=0.000 E(CDIH)=15.797 E(NCS )=0.000 E(NOE )=71.899 | | 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)=200.453 E(kin)=36.289 temperature=1.452 | | Etotal =188.654 grad(E)=0.256 E(BOND)=56.869 E(ANGL)=52.979 | | E(DIHE)=7.107 E(IMPR)=17.663 E(VDW )=24.176 E(ELEC)=101.663 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=8.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1118088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20185.164 E(kin)=5022.940 temperature=200.943 | | Etotal =-25208.104 grad(E)=22.511 E(BOND)=2152.652 E(ANGL)=1491.828 | | E(DIHE)=3951.417 E(IMPR)=363.705 E(VDW )=1795.240 E(ELEC)=-35043.723 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=69.009 | | 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)=-20172.792 E(kin)=5008.342 temperature=200.359 | | Etotal =-25181.134 grad(E)=22.544 E(BOND)=2149.136 E(ANGL)=1492.401 | | E(DIHE)=3949.347 E(IMPR)=372.648 E(VDW )=1779.478 E(ELEC)=-35005.716 | | E(HARM)=0.000 E(CDIH)=14.617 E(NCS )=0.000 E(NOE )=66.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.178 E(kin)=25.735 temperature=1.030 | | Etotal =25.971 grad(E)=0.193 E(BOND)=42.823 E(ANGL)=23.792 | | E(DIHE)=5.325 E(IMPR)=8.567 E(VDW )=30.264 E(ELEC)=46.872 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=3.109 | | E(COUP)=0.000 E(CARB)=0.000 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)=-20006.567 E(kin)=5041.205 temperature=201.673 | | Etotal =-25047.772 grad(E)=22.731 E(BOND)=2164.375 E(ANGL)=1518.283 | | E(DIHE)=3940.562 E(IMPR)=379.105 E(VDW )=1736.153 E(ELEC)=-34870.884 | | E(HARM)=0.000 E(CDIH)=15.207 E(NCS )=0.000 E(NOE )=69.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=218.873 E(kin)=45.492 temperature=1.820 | | Etotal =189.520 grad(E)=0.293 E(BOND)=52.595 E(ANGL)=48.542 | | E(DIHE)=10.798 E(IMPR)=15.309 E(VDW )=51.256 E(ELEC)=156.352 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=6.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1119863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20217.786 E(kin)=5005.675 temperature=200.252 | | Etotal =-25223.460 grad(E)=22.473 E(BOND)=2142.432 E(ANGL)=1486.613 | | E(DIHE)=3954.927 E(IMPR)=352.040 E(VDW )=1716.809 E(ELEC)=-34959.193 | | E(HARM)=0.000 E(CDIH)=20.013 E(NCS )=0.000 E(NOE )=62.898 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20206.991 E(kin)=5003.296 temperature=200.157 | | Etotal =-25210.287 grad(E)=22.458 E(BOND)=2140.187 E(ANGL)=1494.792 | | E(DIHE)=3953.759 E(IMPR)=367.622 E(VDW )=1748.626 E(ELEC)=-34993.495 | | E(HARM)=0.000 E(CDIH)=15.283 E(NCS )=0.000 E(NOE )=62.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.453 E(kin)=28.283 temperature=1.131 | | Etotal =28.211 grad(E)=0.142 E(BOND)=42.240 E(ANGL)=20.102 | | E(DIHE)=8.801 E(IMPR)=10.860 E(VDW )=16.956 E(ELEC)=48.691 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=3.964 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20073.375 E(kin)=5028.568 temperature=201.168 | | Etotal =-25101.943 grad(E)=22.640 E(BOND)=2156.312 E(ANGL)=1510.453 | | E(DIHE)=3944.961 E(IMPR)=375.277 E(VDW )=1740.311 E(ELEC)=-34911.754 | | E(HARM)=0.000 E(CDIH)=15.232 E(NCS )=0.000 E(NOE )=67.265 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.221 E(kin)=44.336 temperature=1.774 | | Etotal =173.435 grad(E)=0.284 E(BOND)=50.684 E(ANGL)=42.757 | | E(DIHE)=11.927 E(IMPR)=14.995 E(VDW )=43.381 E(ELEC)=142.928 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=6.751 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1121996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20272.898 E(kin)=5026.864 temperature=201.100 | | Etotal =-25299.762 grad(E)=22.373 E(BOND)=2137.753 E(ANGL)=1519.881 | | E(DIHE)=3941.029 E(IMPR)=362.602 E(VDW )=1837.645 E(ELEC)=-35181.923 | | E(HARM)=0.000 E(CDIH)=16.963 E(NCS )=0.000 E(NOE )=66.289 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20250.407 E(kin)=5006.364 temperature=200.280 | | Etotal =-25256.771 grad(E)=22.398 E(BOND)=2147.030 E(ANGL)=1487.090 | | E(DIHE)=3946.944 E(IMPR)=361.087 E(VDW )=1779.941 E(ELEC)=-35059.805 | | E(HARM)=0.000 E(CDIH)=16.810 E(NCS )=0.000 E(NOE )=64.130 | | 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)=24.633 E(kin)=26.343 temperature=1.054 | | Etotal =34.990 grad(E)=0.149 E(BOND)=43.564 E(ANGL)=21.681 | | E(DIHE)=8.139 E(IMPR)=11.759 E(VDW )=57.427 E(ELEC)=73.690 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=3.012 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20117.633 E(kin)=5023.017 temperature=200.946 | | Etotal =-25140.650 grad(E)=22.579 E(BOND)=2153.992 E(ANGL)=1504.612 | | E(DIHE)=3945.457 E(IMPR)=371.730 E(VDW )=1750.219 E(ELEC)=-34948.767 | | E(HARM)=0.000 E(CDIH)=15.627 E(NCS )=0.000 E(NOE )=66.481 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.567 E(kin)=41.716 temperature=1.669 | | Etotal =165.410 grad(E)=0.277 E(BOND)=49.166 E(ANGL)=39.887 | | E(DIHE)=11.135 E(IMPR)=15.523 E(VDW )=50.303 E(ELEC)=144.183 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=6.188 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.00984 0.00990 0.00204 ang. mom. [amu A/ps] :-116067.83022 -61621.76139-289819.43250 kin. ener. [Kcal/mol] : 0.09973 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-20867.182 E(kin)=4395.077 temperature=175.825 | | Etotal =-25262.259 grad(E)=22.451 E(BOND)=2108.391 E(ANGL)=1574.524 | | E(DIHE)=3941.029 E(IMPR)=374.823 E(VDW )=1837.645 E(ELEC)=-35181.923 | | E(HARM)=0.000 E(CDIH)=16.963 E(NCS )=0.000 E(NOE )=66.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1124974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21551.885 E(kin)=4428.626 temperature=177.167 | | Etotal =-25980.511 grad(E)=21.020 E(BOND)=2038.162 E(ANGL)=1351.835 | | E(DIHE)=3932.050 E(IMPR)=335.612 E(VDW )=1865.574 E(ELEC)=-35588.515 | | E(HARM)=0.000 E(CDIH)=17.357 E(NCS )=0.000 E(NOE )=67.412 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21283.833 E(kin)=4458.062 temperature=178.345 | | Etotal =-25741.896 grad(E)=21.382 E(BOND)=2049.296 E(ANGL)=1394.948 | | E(DIHE)=3934.694 E(IMPR)=350.260 E(VDW )=1813.074 E(ELEC)=-35367.010 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=65.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.567 E(kin)=39.968 temperature=1.599 | | Etotal =184.275 grad(E)=0.286 E(BOND)=39.702 E(ANGL)=38.447 | | E(DIHE)=6.548 E(IMPR)=12.066 E(VDW )=21.433 E(ELEC)=122.865 | | E(HARM)=0.000 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=7.721 | | 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 1125425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21670.474 E(kin)=4406.133 temperature=176.267 | | Etotal =-26076.607 grad(E)=20.812 E(BOND)=2007.533 E(ANGL)=1350.677 | | E(DIHE)=3943.631 E(IMPR)=330.501 E(VDW )=1966.824 E(ELEC)=-35758.978 | | E(HARM)=0.000 E(CDIH)=11.681 E(NCS )=0.000 E(NOE )=71.523 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21655.019 E(kin)=4387.736 temperature=175.531 | | Etotal =-26042.755 grad(E)=20.961 E(BOND)=2013.850 E(ANGL)=1354.187 | | E(DIHE)=3940.752 E(IMPR)=335.318 E(VDW )=1876.049 E(ELEC)=-35640.616 | | E(HARM)=0.000 E(CDIH)=14.328 E(NCS )=0.000 E(NOE )=63.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.253 E(kin)=24.663 temperature=0.987 | | Etotal =37.185 grad(E)=0.106 E(BOND)=36.614 E(ANGL)=17.628 | | E(DIHE)=5.706 E(IMPR)=9.612 E(VDW )=42.239 E(ELEC)=66.367 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=4.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21469.426 E(kin)=4422.899 temperature=176.938 | | Etotal =-25892.325 grad(E)=21.172 E(BOND)=2031.573 E(ANGL)=1374.568 | | E(DIHE)=3937.723 E(IMPR)=342.789 E(VDW )=1844.561 E(ELEC)=-35503.813 | | E(HARM)=0.000 E(CDIH)=15.807 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)=240.866 E(kin)=48.366 temperature=1.935 | | Etotal =200.746 grad(E)=0.302 E(BOND)=42.101 E(ANGL)=36.192 | | E(DIHE)=6.848 E(IMPR)=13.221 E(VDW )=45.970 E(ELEC)=168.717 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=6.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21783.167 E(kin)=4356.248 temperature=174.272 | | Etotal =-26139.415 grad(E)=20.826 E(BOND)=2010.835 E(ANGL)=1334.410 | | E(DIHE)=3935.754 E(IMPR)=330.121 E(VDW )=1924.747 E(ELEC)=-35745.584 | | E(HARM)=0.000 E(CDIH)=20.592 E(NCS )=0.000 E(NOE )=49.711 | | 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)=-21759.565 E(kin)=4387.330 temperature=175.515 | | Etotal =-26146.894 grad(E)=20.868 E(BOND)=2011.980 E(ANGL)=1338.144 | | E(DIHE)=3936.663 E(IMPR)=322.346 E(VDW )=1957.752 E(ELEC)=-35792.088 | | E(HARM)=0.000 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=63.727 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.132 E(kin)=24.489 temperature=0.980 | | Etotal =34.633 grad(E)=0.104 E(BOND)=36.663 E(ANGL)=21.303 | | E(DIHE)=5.351 E(IMPR)=9.392 E(VDW )=21.229 E(ELEC)=42.039 | | E(HARM)=0.000 E(CDIH)=2.880 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21566.139 E(kin)=4411.043 temperature=176.464 | | Etotal =-25977.182 grad(E)=21.070 E(BOND)=2025.042 E(ANGL)=1362.427 | | E(DIHE)=3937.370 E(IMPR)=335.975 E(VDW )=1882.291 E(ELEC)=-35599.905 | | E(HARM)=0.000 E(CDIH)=15.399 E(NCS )=0.000 E(NOE )=64.220 | | 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)=240.724 E(kin)=45.173 temperature=1.807 | | Etotal =204.125 grad(E)=0.291 E(BOND)=41.413 E(ANGL)=36.322 | | E(DIHE)=6.408 E(IMPR)=15.454 E(VDW )=66.379 E(ELEC)=195.021 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=6.359 | | 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 1129076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21703.325 E(kin)=4343.675 temperature=173.769 | | Etotal =-26047.000 grad(E)=21.020 E(BOND)=2004.161 E(ANGL)=1374.667 | | E(DIHE)=3912.466 E(IMPR)=361.618 E(VDW )=2017.438 E(ELEC)=-35796.388 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=65.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21753.473 E(kin)=4364.663 temperature=174.608 | | Etotal =-26118.136 grad(E)=20.873 E(BOND)=2000.997 E(ANGL)=1343.733 | | E(DIHE)=3926.030 E(IMPR)=334.182 E(VDW )=2006.340 E(ELEC)=-35808.859 | | E(HARM)=0.000 E(CDIH)=16.069 E(NCS )=0.000 E(NOE )=63.371 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.574 E(kin)=15.865 temperature=0.635 | | Etotal =32.054 grad(E)=0.104 E(BOND)=33.561 E(ANGL)=19.413 | | E(DIHE)=6.764 E(IMPR)=9.691 E(VDW )=36.586 E(ELEC)=43.727 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=9.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21612.972 E(kin)=4399.448 temperature=176.000 | | Etotal =-26012.420 grad(E)=21.021 E(BOND)=2019.031 E(ANGL)=1357.753 | | E(DIHE)=3934.535 E(IMPR)=335.526 E(VDW )=1913.304 E(ELEC)=-35652.143 | | E(HARM)=0.000 E(CDIH)=15.566 E(NCS )=0.000 E(NOE )=64.008 | | E(COUP)=0.000 E(CARB)=0.000 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)=223.984 E(kin)=44.684 temperature=1.788 | | Etotal =187.703 grad(E)=0.271 E(BOND)=40.942 E(ANGL)=33.900 | | E(DIHE)=8.145 E(IMPR)=14.255 E(VDW )=80.774 E(ELEC)=192.846 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=7.174 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.01258 -0.00526 0.00479 ang. mom. [amu A/ps] : -54944.79965-592530.24024-202308.62147 kin. ener. [Kcal/mol] : 0.10466 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-22256.808 E(kin)=3743.230 temperature=149.748 | | Etotal =-26000.038 grad(E)=21.169 E(BOND)=1987.884 E(ANGL)=1425.409 | | E(DIHE)=3912.466 E(IMPR)=374.114 E(VDW )=2017.438 E(ELEC)=-35796.388 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=65.216 | | 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 1131436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23019.682 E(kin)=3786.342 temperature=151.473 | | Etotal =-26806.024 grad(E)=19.559 E(BOND)=1848.461 E(ANGL)=1225.242 | | E(DIHE)=3929.918 E(IMPR)=327.912 E(VDW )=2006.521 E(ELEC)=-36216.610 | | E(HARM)=0.000 E(CDIH)=20.734 E(NCS )=0.000 E(NOE )=51.799 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22718.765 E(kin)=3842.607 temperature=153.723 | | Etotal =-26561.372 grad(E)=19.958 E(BOND)=1899.087 E(ANGL)=1257.653 | | E(DIHE)=3924.830 E(IMPR)=319.409 E(VDW )=1962.164 E(ELEC)=-36002.737 | | E(HARM)=0.000 E(CDIH)=16.320 E(NCS )=0.000 E(NOE )=61.902 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=233.955 E(kin)=47.186 temperature=1.888 | | Etotal =200.823 grad(E)=0.328 E(BOND)=36.552 E(ANGL)=39.907 | | E(DIHE)=5.415 E(IMPR)=10.880 E(VDW )=21.572 E(ELEC)=126.719 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=5.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1131513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23123.382 E(kin)=3714.370 temperature=148.593 | | Etotal =-26837.752 grad(E)=19.637 E(BOND)=1886.517 E(ANGL)=1230.677 | | E(DIHE)=3947.813 E(IMPR)=293.555 E(VDW )=2082.341 E(ELEC)=-36350.302 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=58.060 | | 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)=-23103.136 E(kin)=3760.681 temperature=150.446 | | Etotal =-26863.817 grad(E)=19.503 E(BOND)=1865.437 E(ANGL)=1210.866 | | E(DIHE)=3933.971 E(IMPR)=304.057 E(VDW )=2056.973 E(ELEC)=-36312.653 | | E(HARM)=0.000 E(CDIH)=14.775 E(NCS )=0.000 E(NOE )=62.757 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.643 E(kin)=27.472 temperature=1.099 | | Etotal =33.935 grad(E)=0.126 E(BOND)=23.052 E(ANGL)=16.313 | | E(DIHE)=5.921 E(IMPR)=10.195 E(VDW )=19.462 E(ELEC)=37.269 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=5.017 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-22910.950 E(kin)=3801.644 temperature=152.085 | | Etotal =-26712.595 grad(E)=19.731 E(BOND)=1882.262 E(ANGL)=1234.259 | | E(DIHE)=3929.400 E(IMPR)=311.733 E(VDW )=2009.568 E(ELEC)=-36157.695 | | E(HARM)=0.000 E(CDIH)=15.547 E(NCS )=0.000 E(NOE )=62.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.829 E(kin)=56.290 temperature=2.252 | | Etotal =208.828 grad(E)=0.337 E(BOND)=34.882 E(ANGL)=38.426 | | E(DIHE)=7.285 E(IMPR)=13.041 E(VDW )=51.665 E(ELEC)=180.929 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1132749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23131.757 E(kin)=3769.778 temperature=150.810 | | Etotal =-26901.535 grad(E)=19.561 E(BOND)=1856.008 E(ANGL)=1212.997 | | E(DIHE)=3926.941 E(IMPR)=302.937 E(VDW )=2081.819 E(ELEC)=-36375.052 | | E(HARM)=0.000 E(CDIH)=19.266 E(NCS )=0.000 E(NOE )=73.548 | | 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)=-23133.808 E(kin)=3751.880 temperature=150.094 | | Etotal =-26885.688 grad(E)=19.485 E(BOND)=1858.325 E(ANGL)=1213.520 | | E(DIHE)=3943.328 E(IMPR)=300.220 E(VDW )=2091.193 E(ELEC)=-36370.294 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=62.972 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.444 E(kin)=19.247 temperature=0.770 | | Etotal =18.558 grad(E)=0.115 E(BOND)=22.972 E(ANGL)=15.096 | | E(DIHE)=4.855 E(IMPR)=7.063 E(VDW )=9.434 E(ELEC)=24.951 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=3.320 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-22985.236 E(kin)=3785.056 temperature=151.421 | | Etotal =-26770.293 grad(E)=19.649 E(BOND)=1874.283 E(ANGL)=1227.346 | | E(DIHE)=3934.043 E(IMPR)=307.895 E(VDW )=2036.776 E(ELEC)=-36228.561 | | E(HARM)=0.000 E(CDIH)=15.381 E(NCS )=0.000 E(NOE )=62.544 | | 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 150 steps ----------------------- | E(kin)+E(total)=233.125 E(kin)=52.784 temperature=2.112 | | Etotal =189.329 grad(E)=0.306 E(BOND)=33.383 E(ANGL)=33.999 | | E(DIHE)=9.292 E(IMPR)=12.628 E(VDW )=57.356 E(ELEC)=179.095 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.712 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1134715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23127.838 E(kin)=3779.683 temperature=151.206 | | Etotal =-26907.520 grad(E)=19.377 E(BOND)=1872.836 E(ANGL)=1225.564 | | E(DIHE)=3933.145 E(IMPR)=292.084 E(VDW )=2039.936 E(ELEC)=-36344.893 | | E(HARM)=0.000 E(CDIH)=13.240 E(NCS )=0.000 E(NOE )=60.568 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23132.988 E(kin)=3749.172 temperature=149.986 | | Etotal =-26882.160 grad(E)=19.486 E(BOND)=1864.500 E(ANGL)=1208.301 | | E(DIHE)=3932.894 E(IMPR)=302.858 E(VDW )=2060.959 E(ELEC)=-36327.935 | | E(HARM)=0.000 E(CDIH)=15.461 E(NCS )=0.000 E(NOE )=60.804 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.178 E(kin)=17.141 temperature=0.686 | | Etotal =17.795 grad(E)=0.095 E(BOND)=19.569 E(ANGL)=15.812 | | E(DIHE)=3.266 E(IMPR)=6.671 E(VDW )=13.343 E(ELEC)=21.490 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=6.881 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23022.174 E(kin)=3776.085 temperature=151.062 | | Etotal =-26798.259 grad(E)=19.608 E(BOND)=1871.838 E(ANGL)=1222.585 | | E(DIHE)=3933.756 E(IMPR)=306.636 E(VDW )=2042.822 E(ELEC)=-36253.405 | | E(HARM)=0.000 E(CDIH)=15.401 E(NCS )=0.000 E(NOE )=62.109 | | E(COUP)=0.000 E(CARB)=0.000 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)=211.826 E(kin)=49.036 temperature=1.962 | | Etotal =171.201 grad(E)=0.278 E(BOND)=30.814 E(ANGL)=31.583 | | E(DIHE)=8.226 E(IMPR)=11.640 E(VDW )=51.200 E(ELEC)=161.318 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=5.390 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : -0.00903 -0.04651 0.01540 ang. mom. [amu A/ps] : 194492.13608-216108.02240 285253.33143 kin. ener. [Kcal/mol] : 1.24376 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-23710.709 E(kin)=3142.606 temperature=125.720 | | Etotal =-26853.314 grad(E)=19.572 E(BOND)=1872.836 E(ANGL)=1271.694 | | E(DIHE)=3933.145 E(IMPR)=300.160 E(VDW )=2039.936 E(ELEC)=-36344.893 | | E(HARM)=0.000 E(CDIH)=13.240 E(NCS )=0.000 E(NOE )=60.568 | | 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 1136355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24406.681 E(kin)=3128.879 temperature=125.171 | | Etotal =-27535.561 grad(E)=18.316 E(BOND)=1725.634 E(ANGL)=1085.441 | | E(DIHE)=3931.474 E(IMPR)=277.011 E(VDW )=2064.492 E(ELEC)=-36700.310 | | E(HARM)=0.000 E(CDIH)=17.622 E(NCS )=0.000 E(NOE )=63.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24140.828 E(kin)=3209.297 temperature=128.388 | | Etotal =-27350.125 grad(E)=18.401 E(BOND)=1747.415 E(ANGL)=1111.853 | | E(DIHE)=3932.471 E(IMPR)=286.599 E(VDW )=2047.332 E(ELEC)=-36547.396 | | E(HARM)=0.000 E(CDIH)=15.678 E(NCS )=0.000 E(NOE )=55.922 | | 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 50 steps ----------------------- | E(kin)+E(total)=209.760 E(kin)=42.658 temperature=1.707 | | Etotal =175.920 grad(E)=0.354 E(BOND)=33.940 E(ANGL)=39.754 | | E(DIHE)=3.362 E(IMPR)=8.667 E(VDW )=22.826 E(ELEC)=128.810 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=5.852 | | 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 1137273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24509.047 E(kin)=3139.681 temperature=125.603 | | Etotal =-27648.728 grad(E)=17.885 E(BOND)=1743.848 E(ANGL)=1050.221 | | E(DIHE)=3938.954 E(IMPR)=272.516 E(VDW )=2250.812 E(ELEC)=-36985.241 | | E(HARM)=0.000 E(CDIH)=14.093 E(NCS )=0.000 E(NOE )=66.069 | | 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)=-24442.212 E(kin)=3136.857 temperature=125.490 | | Etotal =-27579.069 grad(E)=17.982 E(BOND)=1720.308 E(ANGL)=1071.984 | | E(DIHE)=3944.935 E(IMPR)=278.103 E(VDW )=2176.763 E(ELEC)=-36842.691 | | E(HARM)=0.000 E(CDIH)=14.372 E(NCS )=0.000 E(NOE )=57.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.703 E(kin)=21.861 temperature=0.875 | | Etotal =43.110 grad(E)=0.171 E(BOND)=22.113 E(ANGL)=18.147 | | E(DIHE)=4.640 E(IMPR)=10.318 E(VDW )=76.074 E(ELEC)=114.486 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=3.978 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-24291.520 E(kin)=3173.077 temperature=126.939 | | Etotal =-27464.597 grad(E)=18.192 E(BOND)=1733.862 E(ANGL)=1091.919 | | E(DIHE)=3938.703 E(IMPR)=282.351 E(VDW )=2112.048 E(ELEC)=-36695.044 | | E(HARM)=0.000 E(CDIH)=15.025 E(NCS )=0.000 E(NOE )=56.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.554 E(kin)=49.606 temperature=1.984 | | Etotal =171.776 grad(E)=0.348 E(BOND)=31.689 E(ANGL)=36.773 | | E(DIHE)=7.433 E(IMPR)=10.432 E(VDW )=85.687 E(ELEC)=191.440 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1139561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24533.055 E(kin)=3158.000 temperature=126.336 | | Etotal =-27691.055 grad(E)=17.671 E(BOND)=1723.714 E(ANGL)=1052.110 | | E(DIHE)=3917.814 E(IMPR)=268.784 E(VDW )=2168.596 E(ELEC)=-36893.469 | | E(HARM)=0.000 E(CDIH)=17.148 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)=-24527.950 E(kin)=3127.661 temperature=125.122 | | Etotal =-27655.611 grad(E)=17.863 E(BOND)=1719.298 E(ANGL)=1067.837 | | E(DIHE)=3920.527 E(IMPR)=271.103 E(VDW )=2236.342 E(ELEC)=-36947.104 | | E(HARM)=0.000 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=62.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.700 E(kin)=15.822 temperature=0.633 | | Etotal =16.368 grad(E)=0.155 E(BOND)=18.078 E(ANGL)=13.936 | | E(DIHE)=5.942 E(IMPR)=5.805 E(VDW )=22.413 E(ELEC)=25.369 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=4.515 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-24370.330 E(kin)=3157.938 temperature=126.333 | | Etotal =-27528.268 grad(E)=18.082 E(BOND)=1729.007 E(ANGL)=1083.891 | | E(DIHE)=3932.644 E(IMPR)=278.602 E(VDW )=2153.479 E(ELEC)=-36779.064 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=58.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=206.282 E(kin)=46.715 temperature=1.869 | | Etotal =166.939 grad(E)=0.336 E(BOND)=28.732 E(ANGL)=33.092 | | E(DIHE)=11.046 E(IMPR)=10.579 E(VDW )=92.171 E(ELEC)=196.891 | | E(HARM)=0.000 E(CDIH)=1.894 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 | ------------------------------------------------------------------------------- NBONDS: found 1141681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24509.441 E(kin)=3126.092 temperature=125.059 | | Etotal =-27635.534 grad(E)=17.772 E(BOND)=1715.231 E(ANGL)=1075.790 | | E(DIHE)=3924.148 E(IMPR)=263.581 E(VDW )=2247.722 E(ELEC)=-36934.284 | | E(HARM)=0.000 E(CDIH)=15.814 E(NCS )=0.000 E(NOE )=56.465 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24529.014 E(kin)=3120.913 temperature=124.852 | | Etotal =-27649.927 grad(E)=17.849 E(BOND)=1714.120 E(ANGL)=1062.587 | | E(DIHE)=3909.589 E(IMPR)=279.953 E(VDW )=2229.325 E(ELEC)=-36918.305 | | E(HARM)=0.000 E(CDIH)=14.454 E(NCS )=0.000 E(NOE )=58.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.197 E(kin)=14.578 temperature=0.583 | | Etotal =17.506 grad(E)=0.128 E(BOND)=16.107 E(ANGL)=11.081 | | E(DIHE)=5.288 E(IMPR)=7.069 E(VDW )=37.544 E(ELEC)=38.584 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=6.199 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24410.001 E(kin)=3148.682 temperature=125.963 | | Etotal =-27558.683 grad(E)=18.024 E(BOND)=1725.285 E(ANGL)=1078.565 | | E(DIHE)=3926.881 E(IMPR)=278.940 E(VDW )=2172.440 E(ELEC)=-36813.874 | | E(HARM)=0.000 E(CDIH)=14.712 E(NCS )=0.000 E(NOE )=58.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.448 E(kin)=44.123 temperature=1.765 | | Etotal =154.121 grad(E)=0.315 E(BOND)=26.936 E(ANGL)=30.613 | | E(DIHE)=14.077 E(IMPR)=9.837 E(VDW )=88.332 E(ELEC)=181.885 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=5.697 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : -0.00390 -0.01053 0.01705 ang. mom. [amu A/ps] : -32792.84674-192882.61673-410313.79333 kin. ener. [Kcal/mol] : 0.20893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-25111.523 E(kin)=2486.885 temperature=99.488 | | Etotal =-27598.409 grad(E)=17.893 E(BOND)=1715.231 E(ANGL)=1112.915 | | E(DIHE)=3924.148 E(IMPR)=263.581 E(VDW )=2247.722 E(ELEC)=-36934.284 | | E(HARM)=0.000 E(CDIH)=15.814 E(NCS )=0.000 E(NOE )=56.465 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1142784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25797.620 E(kin)=2525.135 temperature=101.018 | | Etotal =-28322.755 grad(E)=16.037 E(BOND)=1594.982 E(ANGL)=925.837 | | E(DIHE)=3909.055 E(IMPR)=239.272 E(VDW )=2252.378 E(ELEC)=-37318.442 | | E(HARM)=0.000 E(CDIH)=16.339 E(NCS )=0.000 E(NOE )=57.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25547.049 E(kin)=2583.398 temperature=103.349 | | Etotal =-28130.447 grad(E)=16.432 E(BOND)=1604.199 E(ANGL)=950.198 | | E(DIHE)=3908.732 E(IMPR)=252.566 E(VDW )=2199.495 E(ELEC)=-37118.739 | | E(HARM)=0.000 E(CDIH)=13.474 E(NCS )=0.000 E(NOE )=59.628 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.103 E(kin)=49.363 temperature=1.975 | | Etotal =181.906 grad(E)=0.400 E(BOND)=30.953 E(ANGL)=41.190 | | E(DIHE)=4.603 E(IMPR)=10.049 E(VDW )=25.244 E(ELEC)=112.359 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=2.758 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1142617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25887.251 E(kin)=2506.361 temperature=100.267 | | Etotal =-28393.612 grad(E)=15.841 E(BOND)=1590.990 E(ANGL)=886.351 | | E(DIHE)=3930.717 E(IMPR)=238.556 E(VDW )=2377.255 E(ELEC)=-37495.512 | | E(HARM)=0.000 E(CDIH)=14.775 E(NCS )=0.000 E(NOE )=63.255 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-25864.215 E(kin)=2509.909 temperature=100.409 | | Etotal =-28374.124 grad(E)=15.955 E(BOND)=1576.191 E(ANGL)=922.639 | | E(DIHE)=3915.836 E(IMPR)=238.192 E(VDW )=2327.483 E(ELEC)=-37427.140 | | E(HARM)=0.000 E(CDIH)=13.134 E(NCS )=0.000 E(NOE )=59.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.296 E(kin)=21.144 temperature=0.846 | | Etotal =24.170 grad(E)=0.182 E(BOND)=21.027 E(ANGL)=15.178 | | E(DIHE)=6.242 E(IMPR)=4.771 E(VDW )=35.784 E(ELEC)=55.223 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=3.848 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-25705.632 E(kin)=2546.654 temperature=101.879 | | Etotal =-28252.285 grad(E)=16.193 E(BOND)=1590.195 E(ANGL)=936.419 | | E(DIHE)=3912.284 E(IMPR)=245.379 E(VDW )=2263.489 E(ELEC)=-37272.939 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=59.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=221.874 E(kin)=52.840 temperature=2.114 | | Etotal =177.993 grad(E)=0.392 E(BOND)=29.937 E(ANGL)=33.962 | | E(DIHE)=6.534 E(IMPR)=10.655 E(VDW )=71.092 E(ELEC)=177.806 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=3.348 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1142890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25918.964 E(kin)=2526.557 temperature=101.075 | | Etotal =-28445.521 grad(E)=15.685 E(BOND)=1533.574 E(ANGL)=924.608 | | E(DIHE)=3929.786 E(IMPR)=246.404 E(VDW )=2287.068 E(ELEC)=-37443.541 | | E(HARM)=0.000 E(CDIH)=15.985 E(NCS )=0.000 E(NOE )=60.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25904.325 E(kin)=2504.005 temperature=100.173 | | Etotal =-28408.330 grad(E)=15.886 E(BOND)=1570.939 E(ANGL)=908.418 | | E(DIHE)=3933.242 E(IMPR)=245.282 E(VDW )=2340.242 E(ELEC)=-37476.942 | | E(HARM)=0.000 E(CDIH)=11.648 E(NCS )=0.000 E(NOE )=58.840 | | 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)=9.175 E(kin)=13.965 temperature=0.559 | | Etotal =15.947 grad(E)=0.093 E(BOND)=20.515 E(ANGL)=12.276 | | E(DIHE)=4.584 E(IMPR)=6.877 E(VDW )=33.371 E(ELEC)=28.034 | | E(HARM)=0.000 E(CDIH)=1.482 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 150 steps ----------------------------- | E(kin)+E(total)=-25771.863 E(kin)=2532.437 temperature=101.310 | | Etotal =-28304.300 grad(E)=16.091 E(BOND)=1583.776 E(ANGL)=927.085 | | E(DIHE)=3919.270 E(IMPR)=245.347 E(VDW )=2289.074 E(ELEC)=-37340.940 | | E(HARM)=0.000 E(CDIH)=12.752 E(NCS )=0.000 E(NOE )=59.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.010 E(kin)=48.276 temperature=1.931 | | Etotal =163.147 grad(E)=0.355 E(BOND)=28.638 E(ANGL)=31.518 | | E(DIHE)=11.536 E(IMPR)=9.563 E(VDW )=71.062 E(ELEC)=174.891 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=3.222 | | 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 1143083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25872.884 E(kin)=2499.377 temperature=99.988 | | Etotal =-28372.261 grad(E)=15.956 E(BOND)=1573.928 E(ANGL)=944.220 | | E(DIHE)=3931.236 E(IMPR)=239.233 E(VDW )=2265.473 E(ELEC)=-37391.740 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=55.549 | | 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)=-25907.342 E(kin)=2493.902 temperature=99.769 | | Etotal =-28401.245 grad(E)=15.879 E(BOND)=1562.174 E(ANGL)=918.129 | | E(DIHE)=3933.772 E(IMPR)=239.890 E(VDW )=2231.158 E(ELEC)=-37352.482 | | E(HARM)=0.000 E(CDIH)=12.668 E(NCS )=0.000 E(NOE )=53.447 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.897 E(kin)=13.500 temperature=0.540 | | Etotal =21.351 grad(E)=0.117 E(BOND)=23.925 E(ANGL)=13.683 | | E(DIHE)=5.246 E(IMPR)=8.020 E(VDW )=26.912 E(ELEC)=34.961 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=2.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25805.733 E(kin)=2522.804 temperature=100.925 | | Etotal =-28328.536 grad(E)=16.038 E(BOND)=1578.376 E(ANGL)=924.846 | | E(DIHE)=3922.896 E(IMPR)=243.982 E(VDW )=2274.595 E(ELEC)=-37343.826 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=57.864 | | 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 200 steps ----------------------- | E(kin)+E(total)=186.292 E(kin)=45.519 temperature=1.821 | | Etotal =147.779 grad(E)=0.327 E(BOND)=29.081 E(ANGL)=28.406 | | E(DIHE)=12.088 E(IMPR)=9.500 E(VDW )=67.803 E(ELEC)=152.547 | | E(HARM)=0.000 E(CDIH)=2.111 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.00106 0.00534 0.01055 ang. mom. [amu A/ps] : 66823.97783 -68430.78288 -14694.77790 kin. ener. [Kcal/mol] : 0.07060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-26525.916 E(kin)=1846.345 temperature=73.863 | | Etotal =-28372.261 grad(E)=15.956 E(BOND)=1573.928 E(ANGL)=944.220 | | E(DIHE)=3931.236 E(IMPR)=239.233 E(VDW )=2265.473 E(ELEC)=-37391.740 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=55.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1144243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27189.488 E(kin)=1928.580 temperature=77.153 | | Etotal =-29118.068 grad(E)=13.845 E(BOND)=1408.202 E(ANGL)=798.108 | | E(DIHE)=3914.918 E(IMPR)=204.057 E(VDW )=2334.991 E(ELEC)=-37857.841 | | E(HARM)=0.000 E(CDIH)=16.241 E(NCS )=0.000 E(NOE )=63.256 | | 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)=-26930.600 E(kin)=1956.699 temperature=78.278 | | Etotal =-28887.299 grad(E)=14.406 E(BOND)=1452.941 E(ANGL)=815.487 | | E(DIHE)=3926.037 E(IMPR)=213.942 E(VDW )=2229.101 E(ELEC)=-37591.317 | | E(HARM)=0.000 E(CDIH)=11.882 E(NCS )=0.000 E(NOE )=54.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.630 E(kin)=43.407 temperature=1.737 | | Etotal =179.848 grad(E)=0.421 E(BOND)=34.804 E(ANGL)=30.694 | | E(DIHE)=8.658 E(IMPR)=6.394 E(VDW )=47.813 E(ELEC)=148.693 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=3.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1145196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27275.048 E(kin)=1868.464 temperature=74.748 | | Etotal =-29143.512 grad(E)=13.769 E(BOND)=1452.480 E(ANGL)=764.703 | | E(DIHE)=3925.227 E(IMPR)=205.250 E(VDW )=2533.223 E(ELEC)=-38093.016 | | E(HARM)=0.000 E(CDIH)=10.076 E(NCS )=0.000 E(NOE )=58.545 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27245.544 E(kin)=1883.801 temperature=75.361 | | Etotal =-29129.345 grad(E)=13.849 E(BOND)=1431.023 E(ANGL)=782.589 | | E(DIHE)=3921.489 E(IMPR)=206.971 E(VDW )=2458.375 E(ELEC)=-37997.431 | | E(HARM)=0.000 E(CDIH)=10.685 E(NCS )=0.000 E(NOE )=56.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.690 E(kin)=19.364 temperature=0.775 | | Etotal =25.947 grad(E)=0.169 E(BOND)=18.386 E(ANGL)=14.224 | | E(DIHE)=4.461 E(IMPR)=3.649 E(VDW )=60.017 E(ELEC)=69.962 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=3.060 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-27088.072 E(kin)=1920.250 temperature=76.820 | | Etotal =-29008.322 grad(E)=14.128 E(BOND)=1441.982 E(ANGL)=799.038 | | E(DIHE)=3923.763 E(IMPR)=210.456 E(VDW )=2343.738 E(ELEC)=-37794.374 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=55.790 | | 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 100 steps ----------------------- | E(kin)+E(total)=216.375 E(kin)=49.579 temperature=1.983 | | Etotal =176.510 grad(E)=0.425 E(BOND)=29.913 E(ANGL)=29.031 | | E(DIHE)=7.252 E(IMPR)=6.265 E(VDW )=126.830 E(ELEC)=233.954 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=3.284 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1148121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27284.448 E(kin)=1916.277 temperature=76.661 | | Etotal =-29200.725 grad(E)=13.586 E(BOND)=1438.137 E(ANGL)=754.359 | | E(DIHE)=3919.821 E(IMPR)=210.664 E(VDW )=2396.713 E(ELEC)=-37985.962 | | E(HARM)=0.000 E(CDIH)=14.063 E(NCS )=0.000 E(NOE )=51.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27283.448 E(kin)=1876.921 temperature=75.086 | | Etotal =-29160.369 grad(E)=13.781 E(BOND)=1424.658 E(ANGL)=778.285 | | E(DIHE)=3917.753 E(IMPR)=204.395 E(VDW )=2439.150 E(ELEC)=-37992.801 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=56.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.351 E(kin)=17.619 temperature=0.705 | | Etotal =17.875 grad(E)=0.153 E(BOND)=19.909 E(ANGL)=9.725 | | E(DIHE)=3.661 E(IMPR)=4.884 E(VDW )=41.640 E(ELEC)=44.226 | | E(HARM)=0.000 E(CDIH)=1.042 E(NCS )=0.000 E(NOE )=2.015 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-27153.198 E(kin)=1905.807 temperature=76.242 | | Etotal =-29059.005 grad(E)=14.012 E(BOND)=1436.207 E(ANGL)=792.121 | | E(DIHE)=3921.760 E(IMPR)=208.436 E(VDW )=2375.542 E(ELEC)=-37860.516 | | E(HARM)=0.000 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=55.916 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.269 E(kin)=46.470 temperature=1.859 | | Etotal =161.290 grad(E)=0.394 E(BOND)=28.202 E(ANGL)=26.251 | | E(DIHE)=6.896 E(IMPR)=6.502 E(VDW )=115.433 E(ELEC)=214.222 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=2.928 | | 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 1150834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27274.540 E(kin)=1862.913 temperature=74.526 | | Etotal =-29137.453 grad(E)=13.845 E(BOND)=1442.440 E(ANGL)=793.714 | | E(DIHE)=3925.535 E(IMPR)=204.115 E(VDW )=2414.823 E(ELEC)=-37983.608 | | E(HARM)=0.000 E(CDIH)=12.347 E(NCS )=0.000 E(NOE )=53.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27291.433 E(kin)=1872.594 temperature=74.913 | | Etotal =-29164.027 grad(E)=13.758 E(BOND)=1422.699 E(ANGL)=775.112 | | E(DIHE)=3920.504 E(IMPR)=209.943 E(VDW )=2387.249 E(ELEC)=-37947.691 | | E(HARM)=0.000 E(CDIH)=12.351 E(NCS )=0.000 E(NOE )=55.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.575 E(kin)=13.144 temperature=0.526 | | Etotal =15.798 grad(E)=0.138 E(BOND)=15.233 E(ANGL)=11.190 | | E(DIHE)=3.075 E(IMPR)=3.661 E(VDW )=21.102 E(ELEC)=23.237 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=2.299 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27187.756 E(kin)=1897.504 temperature=75.910 | | Etotal =-29085.260 grad(E)=13.949 E(BOND)=1432.830 E(ANGL)=787.868 | | E(DIHE)=3921.446 E(IMPR)=208.813 E(VDW )=2378.469 E(ELEC)=-37882.310 | | E(HARM)=0.000 E(CDIH)=11.736 E(NCS )=0.000 E(NOE )=55.888 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.688 E(kin)=43.239 temperature=1.730 | | Etotal =147.110 grad(E)=0.365 E(BOND)=26.244 E(ANGL)=24.543 | | E(DIHE)=6.191 E(IMPR)=5.957 E(VDW )=100.651 E(ELEC)=189.680 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=2.785 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : -0.00317 -0.02237 -0.01301 ang. mom. [amu A/ps] : -81840.75378 -45534.94396 184418.17332 kin. ener. [Kcal/mol] : 0.34070 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-27891.419 E(kin)=1246.035 temperature=49.848 | | Etotal =-29137.453 grad(E)=13.845 E(BOND)=1442.440 E(ANGL)=793.714 | | E(DIHE)=3925.535 E(IMPR)=204.115 E(VDW )=2414.823 E(ELEC)=-37983.608 | | E(HARM)=0.000 E(CDIH)=12.347 E(NCS )=0.000 E(NOE )=53.181 | | 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 1151758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28558.345 E(kin)=1272.696 temperature=50.914 | | Etotal =-29831.040 grad(E)=11.390 E(BOND)=1313.695 E(ANGL)=651.480 | | E(DIHE)=3912.278 E(IMPR)=178.244 E(VDW )=2527.077 E(ELEC)=-38475.876 | | E(HARM)=0.000 E(CDIH)=12.061 E(NCS )=0.000 E(NOE )=50.000 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-28317.669 E(kin)=1331.225 temperature=53.256 | | Etotal =-29648.895 grad(E)=11.860 E(BOND)=1308.634 E(ANGL)=682.281 | | E(DIHE)=3914.204 E(IMPR)=185.217 E(VDW )=2434.018 E(ELEC)=-38235.896 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=51.426 | | 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 50 steps ----------------------- | E(kin)+E(total)=209.472 E(kin)=48.662 temperature=1.947 | | Etotal =173.553 grad(E)=0.547 E(BOND)=29.492 E(ANGL)=29.736 | | E(DIHE)=5.508 E(IMPR)=7.761 E(VDW )=46.235 E(ELEC)=155.067 | | E(HARM)=0.000 E(CDIH)=1.346 E(NCS )=0.000 E(NOE )=1.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1152018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28633.836 E(kin)=1251.695 temperature=50.074 | | Etotal =-29885.531 grad(E)=11.105 E(BOND)=1305.964 E(ANGL)=628.721 | | E(DIHE)=3911.137 E(IMPR)=174.681 E(VDW )=2578.003 E(ELEC)=-38550.201 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=56.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28604.344 E(kin)=1258.139 temperature=50.332 | | Etotal =-29862.483 grad(E)=11.257 E(BOND)=1282.293 E(ANGL)=639.892 | | E(DIHE)=3912.258 E(IMPR)=176.877 E(VDW )=2556.853 E(ELEC)=-38495.610 | | E(HARM)=0.000 E(CDIH)=10.874 E(NCS )=0.000 E(NOE )=54.080 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.535 E(kin)=16.082 temperature=0.643 | | Etotal =25.546 grad(E)=0.220 E(BOND)=22.839 E(ANGL)=11.308 | | E(DIHE)=3.442 E(IMPR)=5.210 E(VDW )=13.403 E(ELEC)=32.622 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=2.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28461.007 E(kin)=1294.682 temperature=51.794 | | Etotal =-29755.689 grad(E)=11.558 E(BOND)=1295.464 E(ANGL)=661.086 | | E(DIHE)=3913.231 E(IMPR)=181.047 E(VDW )=2495.435 E(ELEC)=-38365.753 | | E(HARM)=0.000 E(CDIH)=11.048 E(NCS )=0.000 E(NOE )=52.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.734 E(kin)=51.466 temperature=2.059 | | Etotal =163.682 grad(E)=0.514 E(BOND)=29.482 E(ANGL)=30.907 | | E(DIHE)=4.695 E(IMPR)=7.816 E(VDW )=70.219 E(ELEC)=171.516 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=2.488 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1151828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28634.713 E(kin)=1265.427 temperature=50.623 | | Etotal =-29900.140 grad(E)=11.018 E(BOND)=1258.729 E(ANGL)=635.949 | | E(DIHE)=3909.074 E(IMPR)=173.949 E(VDW )=2460.831 E(ELEC)=-38410.331 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=58.496 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-28636.712 E(kin)=1250.345 temperature=50.020 | | Etotal =-29887.057 grad(E)=11.177 E(BOND)=1274.169 E(ANGL)=642.559 | | E(DIHE)=3915.103 E(IMPR)=176.255 E(VDW )=2508.871 E(ELEC)=-38467.380 | | E(HARM)=0.000 E(CDIH)=9.977 E(NCS )=0.000 E(NOE )=53.391 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.673 E(kin)=11.191 temperature=0.448 | | Etotal =11.432 grad(E)=0.136 E(BOND)=18.646 E(ANGL)=9.056 | | E(DIHE)=3.268 E(IMPR)=2.680 E(VDW )=39.722 E(ELEC)=39.086 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=2.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28519.575 E(kin)=1279.903 temperature=51.203 | | Etotal =-29799.478 grad(E)=11.431 E(BOND)=1288.365 E(ANGL)=654.910 | | E(DIHE)=3913.855 E(IMPR)=179.449 E(VDW )=2499.914 E(ELEC)=-38399.629 | | E(HARM)=0.000 E(CDIH)=10.691 E(NCS )=0.000 E(NOE )=52.966 | | 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 150 steps ----------------------- | E(kin)+E(total)=188.036 E(kin)=47.375 temperature=1.895 | | Etotal =147.444 grad(E)=0.464 E(BOND)=28.215 E(ANGL)=27.211 | | E(DIHE)=4.363 E(IMPR)=6.944 E(VDW )=62.074 E(ELEC)=149.720 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=2.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1152598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28603.597 E(kin)=1232.820 temperature=49.319 | | Etotal =-29836.417 grad(E)=11.382 E(BOND)=1281.256 E(ANGL)=665.383 | | E(DIHE)=3912.781 E(IMPR)=180.927 E(VDW )=2467.942 E(ELEC)=-38403.675 | | E(HARM)=0.000 E(CDIH)=9.588 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)=-28625.430 E(kin)=1245.515 temperature=49.827 | | Etotal =-29870.945 grad(E)=11.197 E(BOND)=1274.254 E(ANGL)=644.422 | | E(DIHE)=3909.117 E(IMPR)=173.640 E(VDW )=2451.706 E(ELEC)=-38386.710 | | E(HARM)=0.000 E(CDIH)=10.593 E(NCS )=0.000 E(NOE )=52.033 | | 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)=6.938 E(kin)=7.658 temperature=0.306 | | Etotal =12.547 grad(E)=0.096 E(BOND)=17.949 E(ANGL)=7.347 | | E(DIHE)=4.691 E(IMPR)=3.772 E(VDW )=8.666 E(ELEC)=17.167 | | E(HARM)=0.000 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=2.574 | | 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)=-28546.039 E(kin)=1271.306 temperature=50.859 | | Etotal =-29817.345 grad(E)=11.373 E(BOND)=1284.838 E(ANGL)=652.288 | | E(DIHE)=3912.670 E(IMPR)=177.997 E(VDW )=2487.862 E(ELEC)=-38396.399 | | E(HARM)=0.000 E(CDIH)=10.667 E(NCS )=0.000 E(NOE )=52.733 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.208 E(kin)=43.814 temperature=1.753 | | Etotal =131.536 grad(E)=0.417 E(BOND)=26.739 E(ANGL)=24.279 | | E(DIHE)=4.897 E(IMPR)=6.786 E(VDW )=57.831 E(ELEC)=130.066 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=2.549 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 velocity [A/ps] : 0.00325 0.00513 -0.00691 ang. mom. [amu A/ps] : -4068.46166 95952.13290 -20864.05668 kin. ener. [Kcal/mol] : 0.04236 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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)=-29206.327 E(kin)=630.090 temperature=25.207 | | Etotal =-29836.417 grad(E)=11.382 E(BOND)=1281.256 E(ANGL)=665.383 | | E(DIHE)=3912.781 E(IMPR)=180.927 E(VDW )=2467.942 E(ELEC)=-38403.675 | | E(HARM)=0.000 E(CDIH)=9.588 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 | ------------------------------------------------------------------------------- NBONDS: found 1153657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29900.821 E(kin)=651.536 temperature=26.065 | | Etotal =-30552.357 grad(E)=7.898 E(BOND)=1128.202 E(ANGL)=510.836 | | E(DIHE)=3902.096 E(IMPR)=142.229 E(VDW )=2518.775 E(ELEC)=-38819.842 | | E(HARM)=0.000 E(CDIH)=10.793 E(NCS )=0.000 E(NOE )=54.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29653.502 E(kin)=709.587 temperature=28.387 | | Etotal =-30363.089 grad(E)=8.572 E(BOND)=1150.200 E(ANGL)=537.476 | | E(DIHE)=3906.065 E(IMPR)=150.288 E(VDW )=2457.109 E(ELEC)=-38623.690 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=49.443 | | 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)=209.094 E(kin)=48.915 temperature=1.957 | | Etotal =168.582 grad(E)=0.729 E(BOND)=27.836 E(ANGL)=27.627 | | E(DIHE)=4.106 E(IMPR)=5.756 E(VDW )=26.067 E(ELEC)=131.265 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=2.754 | | 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 1155020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29981.245 E(kin)=634.478 temperature=25.382 | | Etotal =-30615.724 grad(E)=7.469 E(BOND)=1137.349 E(ANGL)=494.626 | | E(DIHE)=3898.359 E(IMPR)=144.067 E(VDW )=2657.743 E(ELEC)=-39006.720 | | E(HARM)=0.000 E(CDIH)=8.085 E(NCS )=0.000 E(NOE )=50.767 | | 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)=-29950.593 E(kin)=634.090 temperature=25.367 | | Etotal =-30584.683 grad(E)=7.729 E(BOND)=1125.992 E(ANGL)=507.804 | | E(DIHE)=3902.743 E(IMPR)=143.821 E(VDW )=2609.402 E(ELEC)=-38934.118 | | E(HARM)=0.000 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=50.674 | | 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)=20.724 E(kin)=11.934 temperature=0.477 | | Etotal =21.226 grad(E)=0.272 E(BOND)=12.426 E(ANGL)=9.816 | | E(DIHE)=2.222 E(IMPR)=2.253 E(VDW )=44.274 E(ELEC)=56.230 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=1.436 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29802.047 E(kin)=671.839 temperature=26.877 | | Etotal =-30473.886 grad(E)=8.151 E(BOND)=1138.096 E(ANGL)=522.640 | | E(DIHE)=3904.404 E(IMPR)=147.054 E(VDW )=2533.255 E(ELEC)=-38778.904 | | E(HARM)=0.000 E(CDIH)=9.510 E(NCS )=0.000 E(NOE )=50.059 | | 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 100 steps ----------------------- | E(kin)+E(total)=210.097 E(kin)=51.889 temperature=2.076 | | Etotal =163.436 grad(E)=0.693 E(BOND)=24.721 E(ANGL)=25.493 | | E(DIHE)=3.696 E(IMPR)=5.437 E(VDW )=84.369 E(ELEC)=185.169 | | E(HARM)=0.000 E(CDIH)=0.952 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 | ------------------------------------------------------------------------------- NBONDS: found 1156799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29996.353 E(kin)=635.954 temperature=25.441 | | Etotal =-30632.307 grad(E)=7.384 E(BOND)=1138.553 E(ANGL)=491.651 | | E(DIHE)=3900.070 E(IMPR)=141.099 E(VDW )=2668.336 E(ELEC)=-39032.855 | | E(HARM)=0.000 E(CDIH)=9.429 E(NCS )=0.000 E(NOE )=51.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29989.733 E(kin)=626.776 temperature=25.074 | | Etotal =-30616.508 grad(E)=7.619 E(BOND)=1125.593 E(ANGL)=498.732 | | E(DIHE)=3899.234 E(IMPR)=142.473 E(VDW )=2662.128 E(ELEC)=-39004.491 | | E(HARM)=0.000 E(CDIH)=9.869 E(NCS )=0.000 E(NOE )=49.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.157 E(kin)=7.291 temperature=0.292 | | Etotal =8.307 grad(E)=0.161 E(BOND)=11.872 E(ANGL)=6.475 | | E(DIHE)=2.288 E(IMPR)=2.894 E(VDW )=3.373 E(ELEC)=13.707 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=1.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29864.609 E(kin)=656.818 temperature=26.276 | | Etotal =-30521.427 grad(E)=7.974 E(BOND)=1133.928 E(ANGL)=514.671 | | E(DIHE)=3902.681 E(IMPR)=145.527 E(VDW )=2576.213 E(ELEC)=-38854.100 | | E(HARM)=0.000 E(CDIH)=9.630 E(NCS )=0.000 E(NOE )=50.023 | | E(COUP)=0.000 E(CARB)=0.000 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)=193.031 E(kin)=47.581 temperature=1.903 | | Etotal =149.502 grad(E)=0.626 E(BOND)=22.117 E(ANGL)=23.964 | | E(DIHE)=4.098 E(IMPR)=5.212 E(VDW )=91.869 E(ELEC)=185.013 | | E(HARM)=0.000 E(CDIH)=0.878 E(NCS )=0.000 E(NOE )=2.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1158678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29958.110 E(kin)=611.255 temperature=24.453 | | Etotal =-30569.365 grad(E)=7.912 E(BOND)=1156.308 E(ANGL)=521.575 | | E(DIHE)=3900.966 E(IMPR)=150.368 E(VDW )=2629.265 E(ELEC)=-38989.034 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=50.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29985.144 E(kin)=620.030 temperature=24.804 | | Etotal =-30605.175 grad(E)=7.640 E(BOND)=1128.415 E(ANGL)=507.629 | | E(DIHE)=3898.311 E(IMPR)=143.913 E(VDW )=2663.795 E(ELEC)=-39006.889 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=49.893 | | 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)=11.741 E(kin)=5.798 temperature=0.232 | | Etotal =15.591 grad(E)=0.087 E(BOND)=10.889 E(ANGL)=7.027 | | E(DIHE)=3.513 E(IMPR)=3.195 E(VDW )=10.989 E(ELEC)=15.735 | | E(HARM)=0.000 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=1.309 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-29894.743 E(kin)=647.621 temperature=25.908 | | Etotal =-30542.364 grad(E)=7.890 E(BOND)=1132.550 E(ANGL)=512.910 | | E(DIHE)=3901.588 E(IMPR)=145.124 E(VDW )=2598.108 E(ELEC)=-38892.297 | | E(HARM)=0.000 E(CDIH)=9.662 E(NCS )=0.000 E(NOE )=49.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.226 E(kin)=44.273 temperature=1.771 | | Etotal =134.681 grad(E)=0.563 E(BOND)=20.055 E(ANGL)=21.268 | | E(DIHE)=4.388 E(IMPR)=4.838 E(VDW )=88.308 E(ELEC)=173.526 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=1.870 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21302 -4.04880 -12.71263 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= 25158 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-30569.365 grad(E)=7.912 E(BOND)=1156.308 E(ANGL)=521.575 | | E(DIHE)=3900.966 E(IMPR)=150.368 E(VDW )=2629.265 E(ELEC)=-38989.034 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=50.239 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-30577.192 grad(E)=7.742 E(BOND)=1152.483 E(ANGL)=518.336 | | E(DIHE)=3900.917 E(IMPR)=149.671 E(VDW )=2629.177 E(ELEC)=-38988.926 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=50.231 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-30639.963 grad(E)=6.290 E(BOND)=1120.994 E(ANGL)=492.696 | | E(DIHE)=3900.512 E(IMPR)=144.500 E(VDW )=2628.446 E(ELEC)=-38987.946 | | E(HARM)=0.000 E(CDIH)=10.673 E(NCS )=0.000 E(NOE )=50.162 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-30753.012 grad(E)=4.707 E(BOND)=1047.525 E(ANGL)=453.450 | | E(DIHE)=3899.473 E(IMPR)=143.897 E(VDW )=2626.511 E(ELEC)=-38983.987 | | E(HARM)=0.000 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=49.906 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-30770.919 grad(E)=7.912 E(BOND)=1013.301 E(ANGL)=444.988 | | E(DIHE)=3899.696 E(IMPR)=170.597 E(VDW )=2623.620 E(ELEC)=-38983.387 | | E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=49.711 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-30790.695 grad(E)=4.148 E(BOND)=1023.735 E(ANGL)=447.231 | | E(DIHE)=3899.560 E(IMPR)=137.485 E(VDW )=2624.747 E(ELEC)=-38983.638 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=49.789 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-30833.758 grad(E)=2.482 E(BOND)=1003.869 E(ANGL)=435.262 | | E(DIHE)=3899.629 E(IMPR)=129.439 E(VDW )=2622.422 E(ELEC)=-38984.720 | | E(HARM)=0.000 E(CDIH)=10.674 E(NCS )=0.000 E(NOE )=49.668 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-30846.071 grad(E)=2.890 E(BOND)=998.658 E(ANGL)=429.999 | | E(DIHE)=3899.800 E(IMPR)=129.970 E(VDW )=2620.623 E(ELEC)=-38985.700 | | E(HARM)=0.000 E(CDIH)=11.002 E(NCS )=0.000 E(NOE )=49.577 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-30855.504 grad(E)=4.667 E(BOND)=992.223 E(ANGL)=424.322 | | E(DIHE)=3899.168 E(IMPR)=139.782 E(VDW )=2617.484 E(ELEC)=-38988.591 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=49.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-30862.361 grad(E)=2.593 E(BOND)=993.424 E(ANGL)=425.696 | | E(DIHE)=3899.374 E(IMPR)=127.661 E(VDW )=2618.664 E(ELEC)=-38987.450 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=49.497 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-30881.147 grad(E)=1.938 E(BOND)=987.045 E(ANGL)=421.168 | | E(DIHE)=3899.002 E(IMPR)=125.679 E(VDW )=2616.124 E(ELEC)=-38989.973 | | E(HARM)=0.000 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=49.388 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-30885.436 grad(E)=2.783 E(BOND)=985.133 E(ANGL)=419.418 | | E(DIHE)=3898.796 E(IMPR)=129.224 E(VDW )=2614.326 E(ELEC)=-38991.881 | | E(HARM)=0.000 E(CDIH)=10.231 E(NCS )=0.000 E(NOE )=49.318 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-30908.838 grad(E)=2.589 E(BOND)=982.278 E(ANGL)=413.735 | | E(DIHE)=3898.215 E(IMPR)=127.392 E(VDW )=2609.457 E(ELEC)=-38998.910 | | E(HARM)=0.000 E(CDIH)=9.930 E(NCS )=0.000 E(NOE )=49.065 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-30908.843 grad(E)=2.627 E(BOND)=982.314 E(ANGL)=413.702 | | E(DIHE)=3898.208 E(IMPR)=127.562 E(VDW )=2609.393 E(ELEC)=-38999.012 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=49.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-30927.021 grad(E)=2.657 E(BOND)=983.178 E(ANGL)=409.525 | | E(DIHE)=3897.646 E(IMPR)=128.582 E(VDW )=2604.667 E(ELEC)=-39009.442 | | E(HARM)=0.000 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=48.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-30927.325 grad(E)=2.336 E(BOND)=982.535 E(ANGL)=409.654 | | E(DIHE)=3897.697 E(IMPR)=127.078 E(VDW )=2605.157 E(ELEC)=-39008.263 | | E(HARM)=0.000 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=48.832 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-30948.018 grad(E)=1.744 E(BOND)=983.118 E(ANGL)=406.096 | | E(DIHE)=3897.734 E(IMPR)=124.073 E(VDW )=2601.805 E(ELEC)=-39019.457 | | E(HARM)=0.000 E(CDIH)=9.920 E(NCS )=0.000 E(NOE )=48.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-30952.343 grad(E)=2.479 E(BOND)=986.687 E(ANGL)=405.403 | | E(DIHE)=3897.862 E(IMPR)=126.774 E(VDW )=2599.771 E(ELEC)=-39027.380 | | E(HARM)=0.000 E(CDIH)=9.918 E(NCS )=0.000 E(NOE )=48.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-30979.178 grad(E)=2.474 E(BOND)=987.580 E(ANGL)=403.797 | | E(DIHE)=3897.374 E(IMPR)=127.458 E(VDW )=2596.501 E(ELEC)=-39049.917 | | E(HARM)=0.000 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=48.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-30979.321 grad(E)=2.661 E(BOND)=988.236 E(ANGL)=404.119 | | E(DIHE)=3897.345 E(IMPR)=128.311 E(VDW )=2596.328 E(ELEC)=-39051.679 | | E(HARM)=0.000 E(CDIH)=9.387 E(NCS )=0.000 E(NOE )=48.631 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-30984.980 grad(E)=4.834 E(BOND)=994.957 E(ANGL)=404.153 | | E(DIHE)=3896.905 E(IMPR)=142.277 E(VDW )=2595.033 E(ELEC)=-39076.244 | | E(HARM)=0.000 E(CDIH)=9.199 E(NCS )=0.000 E(NOE )=48.739 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-30994.397 grad(E)=2.432 E(BOND)=989.782 E(ANGL)=403.113 | | E(DIHE)=3897.057 E(IMPR)=127.847 E(VDW )=2595.295 E(ELEC)=-39065.424 | | E(HARM)=0.000 E(CDIH)=9.259 E(NCS )=0.000 E(NOE )=48.675 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-31010.209 grad(E)=1.432 E(BOND)=991.213 E(ANGL)=399.899 | | E(DIHE)=3896.983 E(IMPR)=125.561 E(VDW )=2594.399 E(ELEC)=-39076.241 | | E(HARM)=0.000 E(CDIH)=9.291 E(NCS )=0.000 E(NOE )=48.686 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-31011.319 grad(E)=1.733 E(BOND)=993.196 E(ANGL)=399.547 | | E(DIHE)=3896.976 E(IMPR)=126.624 E(VDW )=2594.234 E(ELEC)=-39079.957 | | E(HARM)=0.000 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=48.696 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-31020.321 grad(E)=1.890 E(BOND)=992.852 E(ANGL)=397.596 | | E(DIHE)=3896.636 E(IMPR)=126.356 E(VDW )=2594.114 E(ELEC)=-39085.677 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=48.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-31020.341 grad(E)=1.983 E(BOND)=992.917 E(ANGL)=397.551 | | E(DIHE)=3896.622 E(IMPR)=126.622 E(VDW )=2594.117 E(ELEC)=-39085.961 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=48.632 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-31030.361 grad(E)=1.804 E(BOND)=991.747 E(ANGL)=396.446 | | E(DIHE)=3896.507 E(IMPR)=125.063 E(VDW )=2594.249 E(ELEC)=-39091.860 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=48.538 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-31030.485 grad(E)=2.013 E(BOND)=991.826 E(ANGL)=396.458 | | E(DIHE)=3896.497 E(IMPR)=125.574 E(VDW )=2594.293 E(ELEC)=-39092.593 | | E(HARM)=0.000 E(CDIH)=8.932 E(NCS )=0.000 E(NOE )=48.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-31042.848 grad(E)=1.696 E(BOND)=989.090 E(ANGL)=396.317 | | E(DIHE)=3896.482 E(IMPR)=123.332 E(VDW )=2594.907 E(ELEC)=-39100.306 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=48.437 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-31043.468 grad(E)=2.095 E(BOND)=988.925 E(ANGL)=396.720 | | E(DIHE)=3896.501 E(IMPR)=124.363 E(VDW )=2595.174 E(ELEC)=-39102.457 | | E(HARM)=0.000 E(CDIH)=8.889 E(NCS )=0.000 E(NOE )=48.417 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-31054.345 grad(E)=2.021 E(BOND)=986.319 E(ANGL)=398.090 | | E(DIHE)=3895.787 E(IMPR)=124.595 E(VDW )=2596.482 E(ELEC)=-39113.040 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=48.357 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-31054.640 grad(E)=1.714 E(BOND)=986.274 E(ANGL)=397.656 | | E(DIHE)=3895.879 E(IMPR)=123.480 E(VDW )=2596.244 E(ELEC)=-39111.566 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=48.362 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-31063.528 grad(E)=1.201 E(BOND)=983.919 E(ANGL)=397.106 | | E(DIHE)=3895.478 E(IMPR)=122.137 E(VDW )=2597.264 E(ELEC)=-39116.896 | | E(HARM)=0.000 E(CDIH)=9.118 E(NCS )=0.000 E(NOE )=48.345 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-31063.858 grad(E)=1.427 E(BOND)=983.891 E(ANGL)=397.254 | | E(DIHE)=3895.398 E(IMPR)=122.691 E(VDW )=2597.550 E(ELEC)=-39118.137 | | E(HARM)=0.000 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=48.343 | | E(COUP)=0.000 E(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 =-31069.916 grad(E)=1.798 E(BOND)=981.786 E(ANGL)=395.688 | | E(DIHE)=3895.025 E(IMPR)=123.551 E(VDW )=2598.637 E(ELEC)=-39121.914 | | E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=48.330 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-31069.932 grad(E)=1.708 E(BOND)=981.831 E(ANGL)=395.721 | | E(DIHE)=3895.042 E(IMPR)=123.305 E(VDW )=2598.577 E(ELEC)=-39121.728 | | E(HARM)=0.000 E(CDIH)=8.988 E(NCS )=0.000 E(NOE )=48.330 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-31076.879 grad(E)=1.368 E(BOND)=981.066 E(ANGL)=394.071 | | E(DIHE)=3894.697 E(IMPR)=122.814 E(VDW )=2599.813 E(ELEC)=-39126.570 | | E(HARM)=0.000 E(CDIH)=8.884 E(NCS )=0.000 E(NOE )=48.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-31077.025 grad(E)=1.571 E(BOND)=981.134 E(ANGL)=393.931 | | E(DIHE)=3894.646 E(IMPR)=123.378 E(VDW )=2600.044 E(ELEC)=-39127.379 | | E(HARM)=0.000 E(CDIH)=8.871 E(NCS )=0.000 E(NOE )=48.350 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-31085.586 grad(E)=1.189 E(BOND)=981.522 E(ANGL)=392.589 | | E(DIHE)=3894.308 E(IMPR)=122.580 E(VDW )=2601.181 E(ELEC)=-39135.089 | | E(HARM)=0.000 E(CDIH)=8.889 E(NCS )=0.000 E(NOE )=48.434 | | E(COUP)=0.000 E(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 =-31087.469 grad(E)=1.710 E(BOND)=983.052 E(ANGL)=392.519 | | E(DIHE)=3894.096 E(IMPR)=123.977 E(VDW )=2602.188 E(ELEC)=-39140.750 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=48.508 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-31090.194 grad(E)=2.962 E(BOND)=987.604 E(ANGL)=393.406 | | E(DIHE)=3893.600 E(IMPR)=128.892 E(VDW )=2604.858 E(ELEC)=-39156.394 | | E(HARM)=0.000 E(CDIH)=9.062 E(NCS )=0.000 E(NOE )=48.776 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-31093.472 grad(E)=1.542 E(BOND)=985.026 E(ANGL)=392.608 | | E(DIHE)=3893.792 E(IMPR)=123.592 E(VDW )=2603.621 E(ELEC)=-39149.765 | | E(HARM)=0.000 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=48.655 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-31100.676 grad(E)=1.036 E(BOND)=985.860 E(ANGL)=392.273 | | E(DIHE)=3893.653 E(IMPR)=122.197 E(VDW )=2604.928 E(ELEC)=-39157.321 | | E(HARM)=0.000 E(CDIH)=8.924 E(NCS )=0.000 E(NOE )=48.809 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-31102.794 grad(E)=1.395 E(BOND)=988.209 E(ANGL)=392.868 | | E(DIHE)=3893.567 E(IMPR)=122.592 E(VDW )=2606.286 E(ELEC)=-39164.170 | | E(HARM)=0.000 E(CDIH)=8.892 E(NCS )=0.000 E(NOE )=48.962 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-31108.521 grad(E)=1.959 E(BOND)=989.083 E(ANGL)=391.062 | | E(DIHE)=3893.546 E(IMPR)=123.883 E(VDW )=2608.930 E(ELEC)=-39172.975 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=49.210 | | 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= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-31108.901 grad(E)=1.543 E(BOND)=988.606 E(ANGL)=391.223 | | E(DIHE)=3893.542 E(IMPR)=122.670 E(VDW )=2608.361 E(ELEC)=-39171.225 | | E(HARM)=0.000 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=49.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-31115.131 grad(E)=1.280 E(BOND)=989.421 E(ANGL)=389.119 | | E(DIHE)=3893.577 E(IMPR)=121.607 E(VDW )=2610.694 E(ELEC)=-39177.698 | | E(HARM)=0.000 E(CDIH)=8.808 E(NCS )=0.000 E(NOE )=49.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-31115.133 grad(E)=1.306 E(BOND)=989.471 E(ANGL)=389.094 | | E(DIHE)=3893.579 E(IMPR)=121.652 E(VDW )=2610.746 E(ELEC)=-39177.831 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=49.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-31119.991 grad(E)=1.277 E(BOND)=990.112 E(ANGL)=387.785 | | E(DIHE)=3893.471 E(IMPR)=121.318 E(VDW )=2612.641 E(ELEC)=-39183.700 | | E(HARM)=0.000 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=49.456 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-31120.029 grad(E)=1.395 E(BOND)=990.257 E(ANGL)=387.713 | | E(DIHE)=3893.463 E(IMPR)=121.564 E(VDW )=2612.835 E(ELEC)=-39184.266 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=49.467 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-31124.898 grad(E)=1.273 E(BOND)=991.168 E(ANGL)=387.681 | | E(DIHE)=3893.330 E(IMPR)=120.881 E(VDW )=2615.131 E(ELEC)=-39191.639 | | E(HARM)=0.000 E(CDIH)=8.981 E(NCS )=0.000 E(NOE )=49.568 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-31124.898 grad(E)=1.267 E(BOND)=991.157 E(ANGL)=387.678 | | E(DIHE)=3893.330 E(IMPR)=120.869 E(VDW )=2615.118 E(ELEC)=-39191.599 | | E(HARM)=0.000 E(CDIH)=8.981 E(NCS )=0.000 E(NOE )=49.568 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-31130.124 grad(E)=0.994 E(BOND)=990.533 E(ANGL)=387.991 | | E(DIHE)=3893.312 E(IMPR)=119.633 E(VDW )=2617.134 E(ELEC)=-39197.136 | | E(HARM)=0.000 E(CDIH)=8.785 E(NCS )=0.000 E(NOE )=49.624 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-31130.644 grad(E)=1.314 E(BOND)=990.652 E(ANGL)=388.403 | | E(DIHE)=3893.317 E(IMPR)=120.080 E(VDW )=2618.055 E(ELEC)=-39199.511 | | E(HARM)=0.000 E(CDIH)=8.709 E(NCS )=0.000 E(NOE )=49.652 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-31135.218 grad(E)=1.645 E(BOND)=988.784 E(ANGL)=388.128 | | E(DIHE)=3893.418 E(IMPR)=120.309 E(VDW )=2621.017 E(ELEC)=-39205.087 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=49.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-31135.417 grad(E)=1.348 E(BOND)=988.890 E(ANGL)=388.037 | | E(DIHE)=3893.396 E(IMPR)=119.688 E(VDW )=2620.490 E(ELEC)=-39204.146 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=49.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-31139.580 grad(E)=1.170 E(BOND)=986.690 E(ANGL)=387.059 | | E(DIHE)=3893.472 E(IMPR)=119.390 E(VDW )=2623.077 E(ELEC)=-39207.530 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=49.681 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-31139.649 grad(E)=1.026 E(BOND)=986.824 E(ANGL)=387.092 | | E(DIHE)=3893.460 E(IMPR)=119.096 E(VDW )=2622.771 E(ELEC)=-39207.148 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=49.681 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-31143.187 grad(E)=0.701 E(BOND)=985.691 E(ANGL)=385.993 | | E(DIHE)=3893.468 E(IMPR)=118.758 E(VDW )=2624.123 E(ELEC)=-39209.551 | | E(HARM)=0.000 E(CDIH)=8.698 E(NCS )=0.000 E(NOE )=49.632 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-31144.049 grad(E)=0.959 E(BOND)=985.447 E(ANGL)=385.528 | | E(DIHE)=3893.487 E(IMPR)=119.273 E(VDW )=2625.248 E(ELEC)=-39211.452 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=49.597 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-31146.719 grad(E)=1.569 E(BOND)=986.012 E(ANGL)=385.218 | | E(DIHE)=3893.582 E(IMPR)=120.819 E(VDW )=2627.512 E(ELEC)=-39218.088 | | E(HARM)=0.000 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=49.503 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-31146.992 grad(E)=1.181 E(BOND)=985.711 E(ANGL)=385.189 | | E(DIHE)=3893.555 E(IMPR)=119.862 E(VDW )=2626.966 E(ELEC)=-39216.541 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=49.524 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-31150.336 grad(E)=0.965 E(BOND)=986.613 E(ANGL)=385.118 | | E(DIHE)=3893.623 E(IMPR)=119.655 E(VDW )=2628.906 E(ELEC)=-39222.303 | | E(HARM)=0.000 E(CDIH)=8.604 E(NCS )=0.000 E(NOE )=49.450 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-31150.398 grad(E)=1.101 E(BOND)=986.856 E(ANGL)=385.170 | | E(DIHE)=3893.636 E(IMPR)=119.900 E(VDW )=2629.222 E(ELEC)=-39223.207 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=49.439 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-31153.940 grad(E)=0.946 E(BOND)=987.425 E(ANGL)=384.772 | | E(DIHE)=3893.722 E(IMPR)=119.532 E(VDW )=2631.147 E(ELEC)=-39228.458 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=49.361 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-31154.083 grad(E)=1.146 E(BOND)=987.707 E(ANGL)=384.773 | | E(DIHE)=3893.749 E(IMPR)=119.894 E(VDW )=2631.638 E(ELEC)=-39229.743 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=49.343 | | E(COUP)=0.000 E(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 =-31157.604 grad(E)=1.043 E(BOND)=988.181 E(ANGL)=384.214 | | E(DIHE)=3893.895 E(IMPR)=119.242 E(VDW )=2634.277 E(ELEC)=-39235.280 | | E(HARM)=0.000 E(CDIH)=8.647 E(NCS )=0.000 E(NOE )=49.219 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-31157.611 grad(E)=0.998 E(BOND)=988.127 E(ANGL)=384.214 | | E(DIHE)=3893.888 E(IMPR)=119.178 E(VDW )=2634.161 E(ELEC)=-39235.045 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=49.224 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-31160.798 grad(E)=0.814 E(BOND)=988.526 E(ANGL)=383.650 | | E(DIHE)=3893.704 E(IMPR)=118.522 E(VDW )=2636.098 E(ELEC)=-39239.040 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=49.090 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-31160.921 grad(E)=0.979 E(BOND)=988.781 E(ANGL)=383.619 | | E(DIHE)=3893.665 E(IMPR)=118.710 E(VDW )=2636.578 E(ELEC)=-39239.991 | | E(HARM)=0.000 E(CDIH)=8.658 E(NCS )=0.000 E(NOE )=49.059 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-31163.344 grad(E)=1.319 E(BOND)=990.102 E(ANGL)=383.467 | | E(DIHE)=3893.305 E(IMPR)=119.370 E(VDW )=2638.999 E(ELEC)=-39245.990 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=48.865 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-31163.492 grad(E)=1.047 E(BOND)=989.733 E(ANGL)=383.423 | | E(DIHE)=3893.372 E(IMPR)=118.837 E(VDW )=2638.516 E(ELEC)=-39244.832 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=48.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-31166.643 grad(E)=0.706 E(BOND)=990.943 E(ANGL)=383.409 | | E(DIHE)=3893.296 E(IMPR)=118.374 E(VDW )=2640.490 E(ELEC)=-39250.410 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=48.739 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-31166.811 grad(E)=0.858 E(BOND)=991.482 E(ANGL)=383.538 | | E(DIHE)=3893.281 E(IMPR)=118.627 E(VDW )=2641.088 E(ELEC)=-39252.029 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=48.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-31169.735 grad(E)=0.712 E(BOND)=991.130 E(ANGL)=383.279 | | E(DIHE)=3893.199 E(IMPR)=118.558 E(VDW )=2642.784 E(ELEC)=-39255.906 | | E(HARM)=0.000 E(CDIH)=8.656 E(NCS )=0.000 E(NOE )=48.565 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-31170.046 grad(E)=0.958 E(BOND)=991.281 E(ANGL)=383.353 | | E(DIHE)=3893.173 E(IMPR)=118.968 E(VDW )=2643.579 E(ELEC)=-39257.644 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=48.510 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-31171.051 grad(E)=1.693 E(BOND)=989.962 E(ANGL)=383.496 | | E(DIHE)=3893.009 E(IMPR)=120.596 E(VDW )=2646.296 E(ELEC)=-39261.617 | | E(HARM)=0.000 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=48.364 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-31171.961 grad(E)=0.923 E(BOND)=990.319 E(ANGL)=383.311 | | E(DIHE)=3893.071 E(IMPR)=118.961 E(VDW )=2645.162 E(ELEC)=-39260.000 | | E(HARM)=0.000 E(CDIH)=8.793 E(NCS )=0.000 E(NOE )=48.422 | | E(COUP)=0.000 E(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 =-31174.421 grad(E)=0.637 E(BOND)=988.754 E(ANGL)=383.304 | | E(DIHE)=3892.972 E(IMPR)=118.605 E(VDW )=2646.801 E(ELEC)=-39261.925 | | E(HARM)=0.000 E(CDIH)=8.708 E(NCS )=0.000 E(NOE )=48.359 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-31174.846 grad(E)=0.859 E(BOND)=988.093 E(ANGL)=383.509 | | E(DIHE)=3892.920 E(IMPR)=118.903 E(VDW )=2647.857 E(ELEC)=-39263.118 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=48.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-31176.780 grad(E)=1.102 E(BOND)=987.480 E(ANGL)=384.268 | | E(DIHE)=3892.895 E(IMPR)=119.080 E(VDW )=2650.313 E(ELEC)=-39267.657 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=48.270 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-31176.884 grad(E)=0.885 E(BOND)=987.509 E(ANGL)=384.065 | | E(DIHE)=3892.897 E(IMPR)=118.751 E(VDW )=2649.849 E(ELEC)=-39266.820 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=48.279 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-31179.112 grad(E)=0.714 E(BOND)=987.639 E(ANGL)=384.522 | | E(DIHE)=3892.885 E(IMPR)=118.337 E(VDW )=2651.832 E(ELEC)=-39271.207 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=48.260 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-31179.131 grad(E)=0.782 E(BOND)=987.704 E(ANGL)=384.606 | | E(DIHE)=3892.885 E(IMPR)=118.406 E(VDW )=2652.040 E(ELEC)=-39271.655 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=48.259 | | E(COUP)=0.000 E(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 =-31181.163 grad(E)=0.740 E(BOND)=987.910 E(ANGL)=384.179 | | E(DIHE)=3892.871 E(IMPR)=118.243 E(VDW )=2653.853 E(ELEC)=-39275.253 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=48.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-31181.216 grad(E)=0.868 E(BOND)=988.027 E(ANGL)=384.144 | | E(DIHE)=3892.871 E(IMPR)=118.408 E(VDW )=2654.207 E(ELEC)=-39275.938 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=48.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-31183.184 grad(E)=0.880 E(BOND)=988.236 E(ANGL)=383.352 | | E(DIHE)=3892.892 E(IMPR)=118.400 E(VDW )=2656.452 E(ELEC)=-39279.688 | | E(HARM)=0.000 E(CDIH)=8.862 E(NCS )=0.000 E(NOE )=48.311 | | E(COUP)=0.000 E(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 =-31183.190 grad(E)=0.832 E(BOND)=988.203 E(ANGL)=383.379 | | E(DIHE)=3892.890 E(IMPR)=118.331 E(VDW )=2656.329 E(ELEC)=-39279.489 | | E(HARM)=0.000 E(CDIH)=8.857 E(NCS )=0.000 E(NOE )=48.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-31185.434 grad(E)=0.688 E(BOND)=988.387 E(ANGL)=382.748 | | E(DIHE)=3892.885 E(IMPR)=117.848 E(VDW )=2658.394 E(ELEC)=-39282.796 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=48.313 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-31185.567 grad(E)=0.864 E(BOND)=988.583 E(ANGL)=382.646 | | E(DIHE)=3892.888 E(IMPR)=118.000 E(VDW )=2659.051 E(ELEC)=-39283.820 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=48.316 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-31187.027 grad(E)=1.268 E(BOND)=990.009 E(ANGL)=382.480 | | E(DIHE)=3892.834 E(IMPR)=118.477 E(VDW )=2661.826 E(ELEC)=-39289.696 | | E(HARM)=0.000 E(CDIH)=8.733 E(NCS )=0.000 E(NOE )=48.310 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-31187.282 grad(E)=0.883 E(BOND)=989.507 E(ANGL)=382.452 | | E(DIHE)=3892.846 E(IMPR)=117.887 E(VDW )=2661.039 E(ELEC)=-39288.062 | | E(HARM)=0.000 E(CDIH)=8.738 E(NCS )=0.000 E(NOE )=48.310 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-31189.360 grad(E)=0.575 E(BOND)=990.777 E(ANGL)=382.634 | | E(DIHE)=3892.758 E(IMPR)=117.418 E(VDW )=2663.167 E(ELEC)=-39293.208 | | E(HARM)=0.000 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=48.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-31189.457 grad(E)=0.690 E(BOND)=991.233 E(ANGL)=382.761 | | E(DIHE)=3892.738 E(IMPR)=117.534 E(VDW )=2663.749 E(ELEC)=-39294.583 | | E(HARM)=0.000 E(CDIH)=8.802 E(NCS )=0.000 E(NOE )=48.309 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-31191.293 grad(E)=0.518 E(BOND)=991.788 E(ANGL)=382.937 | | E(DIHE)=3892.682 E(IMPR)=117.228 E(VDW )=2665.337 E(ELEC)=-39298.442 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=48.326 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-31191.614 grad(E)=0.723 E(BOND)=992.403 E(ANGL)=383.205 | | E(DIHE)=3892.654 E(IMPR)=117.394 E(VDW )=2666.359 E(ELEC)=-39300.859 | | E(HARM)=0.000 E(CDIH)=8.892 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-31192.832 grad(E)=1.242 E(BOND)=992.642 E(ANGL)=382.507 | | E(DIHE)=3892.646 E(IMPR)=118.300 E(VDW )=2669.160 E(ELEC)=-39305.262 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=48.358 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-31193.117 grad(E)=0.837 E(BOND)=992.453 E(ANGL)=382.641 | | E(DIHE)=3892.645 E(IMPR)=117.588 E(VDW )=2668.297 E(ELEC)=-39303.930 | | E(HARM)=0.000 E(CDIH)=8.838 E(NCS )=0.000 E(NOE )=48.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-31194.870 grad(E)=0.653 E(BOND)=992.171 E(ANGL)=381.702 | | E(DIHE)=3892.613 E(IMPR)=117.571 E(VDW )=2670.220 E(ELEC)=-39306.250 | | E(HARM)=0.000 E(CDIH)=8.757 E(NCS )=0.000 E(NOE )=48.345 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-31194.920 grad(E)=0.765 E(BOND)=992.181 E(ANGL)=381.562 | | E(DIHE)=3892.608 E(IMPR)=117.740 E(VDW )=2670.612 E(ELEC)=-39306.711 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=48.344 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-31196.654 grad(E)=0.700 E(BOND)=991.772 E(ANGL)=380.942 | | E(DIHE)=3892.689 E(IMPR)=117.515 E(VDW )=2672.512 E(ELEC)=-39309.119 | | E(HARM)=0.000 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=48.306 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-31196.695 grad(E)=0.814 E(BOND)=991.751 E(ANGL)=380.870 | | E(DIHE)=3892.706 E(IMPR)=117.641 E(VDW )=2672.859 E(ELEC)=-39309.549 | | E(HARM)=0.000 E(CDIH)=8.727 E(NCS )=0.000 E(NOE )=48.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-31198.486 grad(E)=0.711 E(BOND)=991.479 E(ANGL)=380.924 | | E(DIHE)=3892.931 E(IMPR)=117.241 E(VDW )=2675.064 E(ELEC)=-39313.101 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=48.242 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-31198.486 grad(E)=0.718 E(BOND)=991.480 E(ANGL)=380.927 | | E(DIHE)=3892.933 E(IMPR)=117.247 E(VDW )=2675.086 E(ELEC)=-39313.135 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=48.241 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-31200.072 grad(E)=0.627 E(BOND)=991.282 E(ANGL)=381.090 | | E(DIHE)=3892.853 E(IMPR)=117.119 E(VDW )=2676.901 E(ELEC)=-39316.229 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=48.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-31200.104 grad(E)=0.719 E(BOND)=991.302 E(ANGL)=381.150 | | E(DIHE)=3892.842 E(IMPR)=117.231 E(VDW )=2677.202 E(ELEC)=-39316.732 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=48.210 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-31201.279 grad(E)=0.899 E(BOND)=990.976 E(ANGL)=381.115 | | E(DIHE)=3892.826 E(IMPR)=117.498 E(VDW )=2679.318 E(ELEC)=-39319.821 | | E(HARM)=0.000 E(CDIH)=8.610 E(NCS )=0.000 E(NOE )=48.200 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-31201.374 grad(E)=0.688 E(BOND)=990.979 E(ANGL)=381.082 | | E(DIHE)=3892.828 E(IMPR)=117.213 E(VDW )=2678.857 E(ELEC)=-39319.159 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=48.201 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-31202.917 grad(E)=0.470 E(BOND)=990.402 E(ANGL)=380.729 | | E(DIHE)=3892.976 E(IMPR)=116.931 E(VDW )=2680.337 E(ELEC)=-39321.077 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=48.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-31203.101 grad(E)=0.613 E(BOND)=990.276 E(ANGL)=380.665 | | E(DIHE)=3893.052 E(IMPR)=117.070 E(VDW )=2681.069 E(ELEC)=-39322.003 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=48.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-31204.805 grad(E)=0.578 E(BOND)=989.915 E(ANGL)=380.160 | | E(DIHE)=3893.076 E(IMPR)=117.182 E(VDW )=2682.921 E(ELEC)=-39324.798 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=48.093 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-31204.911 grad(E)=0.737 E(BOND)=989.944 E(ANGL)=380.090 | | E(DIHE)=3893.088 E(IMPR)=117.393 E(VDW )=2683.525 E(ELEC)=-39325.689 | | E(HARM)=0.000 E(CDIH)=8.671 E(NCS )=0.000 E(NOE )=48.067 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-31205.483 grad(E)=1.269 E(BOND)=990.795 E(ANGL)=380.132 | | E(DIHE)=3893.325 E(IMPR)=118.275 E(VDW )=2686.091 E(ELEC)=-39330.726 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=47.935 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-31205.986 grad(E)=0.692 E(BOND)=990.351 E(ANGL)=380.047 | | E(DIHE)=3893.225 E(IMPR)=117.368 E(VDW )=2685.038 E(ELEC)=-39328.684 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=47.988 | | E(COUP)=0.000 E(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 =-31207.393 grad(E)=0.478 E(BOND)=990.913 E(ANGL)=380.144 | | E(DIHE)=3893.383 E(IMPR)=117.087 E(VDW )=2686.448 E(ELEC)=-39331.910 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=47.911 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-31207.822 grad(E)=0.660 E(BOND)=991.733 E(ANGL)=380.435 | | E(DIHE)=3893.539 E(IMPR)=117.155 E(VDW )=2687.793 E(ELEC)=-39334.923 | | E(HARM)=0.000 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=47.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-31208.840 grad(E)=1.013 E(BOND)=992.673 E(ANGL)=380.690 | | E(DIHE)=3893.456 E(IMPR)=117.630 E(VDW )=2690.241 E(ELEC)=-39339.846 | | E(HARM)=0.000 E(CDIH)=8.623 E(NCS )=0.000 E(NOE )=47.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-31209.021 grad(E)=0.706 E(BOND)=992.327 E(ANGL)=380.564 | | E(DIHE)=3893.476 E(IMPR)=117.186 E(VDW )=2689.548 E(ELEC)=-39338.473 | | E(HARM)=0.000 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=47.734 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-31210.424 grad(E)=0.529 E(BOND)=992.344 E(ANGL)=380.549 | | E(DIHE)=3893.334 E(IMPR)=117.055 E(VDW )=2691.315 E(ELEC)=-39341.298 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=47.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-31210.466 grad(E)=0.621 E(BOND)=992.415 E(ANGL)=380.594 | | E(DIHE)=3893.307 E(IMPR)=117.145 E(VDW )=2691.683 E(ELEC)=-39341.875 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=47.593 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-31211.733 grad(E)=0.598 E(BOND)=992.357 E(ANGL)=380.461 | | E(DIHE)=3893.175 E(IMPR)=117.289 E(VDW )=2693.443 E(ELEC)=-39344.621 | | E(HARM)=0.000 E(CDIH)=8.676 E(NCS )=0.000 E(NOE )=47.488 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-31211.759 grad(E)=0.689 E(BOND)=992.388 E(ANGL)=380.463 | | E(DIHE)=3893.155 E(IMPR)=117.424 E(VDW )=2693.738 E(ELEC)=-39345.074 | | E(HARM)=0.000 E(CDIH)=8.677 E(NCS )=0.000 E(NOE )=47.471 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-31213.081 grad(E)=0.646 E(BOND)=992.544 E(ANGL)=380.534 | | E(DIHE)=3892.905 E(IMPR)=117.653 E(VDW )=2695.916 E(ELEC)=-39348.638 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=47.365 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-31213.082 grad(E)=0.661 E(BOND)=992.555 E(ANGL)=380.540 | | E(DIHE)=3892.899 E(IMPR)=117.676 E(VDW )=2695.968 E(ELEC)=-39348.721 | | E(HARM)=0.000 E(CDIH)=8.638 E(NCS )=0.000 E(NOE )=47.363 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-31214.488 grad(E)=0.589 E(BOND)=992.785 E(ANGL)=380.747 | | E(DIHE)=3892.679 E(IMPR)=117.701 E(VDW )=2697.985 E(ELEC)=-39352.278 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=47.288 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-31214.523 grad(E)=0.686 E(BOND)=992.882 E(ANGL)=380.819 | | E(DIHE)=3892.642 E(IMPR)=117.831 E(VDW )=2698.362 E(ELEC)=-39352.931 | | E(HARM)=0.000 E(CDIH)=8.598 E(NCS )=0.000 E(NOE )=47.274 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-31215.533 grad(E)=0.944 E(BOND)=992.951 E(ANGL)=380.922 | | E(DIHE)=3892.352 E(IMPR)=118.162 E(VDW )=2700.767 E(ELEC)=-39356.479 | | E(HARM)=0.000 E(CDIH)=8.574 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-31215.632 grad(E)=0.710 E(BOND)=992.872 E(ANGL)=380.861 | | E(DIHE)=3892.417 E(IMPR)=117.867 E(VDW )=2700.207 E(ELEC)=-39355.665 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=47.231 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-31216.954 grad(E)=0.474 E(BOND)=992.505 E(ANGL)=380.752 | | E(DIHE)=3892.131 E(IMPR)=117.605 E(VDW )=2701.951 E(ELEC)=-39357.658 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=47.205 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-31217.005 grad(E)=0.562 E(BOND)=992.488 E(ANGL)=380.769 | | E(DIHE)=3892.066 E(IMPR)=117.677 E(VDW )=2702.371 E(ELEC)=-39358.129 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=47.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-31218.140 grad(E)=0.476 E(BOND)=991.987 E(ANGL)=380.495 | | E(DIHE)=3891.986 E(IMPR)=117.326 E(VDW )=2703.794 E(ELEC)=-39359.443 | | E(HARM)=0.000 E(CDIH)=8.518 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-31218.272 grad(E)=0.651 E(BOND)=991.868 E(ANGL)=380.436 | | E(DIHE)=3891.952 E(IMPR)=117.350 E(VDW )=2704.483 E(ELEC)=-39360.068 | | E(HARM)=0.000 E(CDIH)=8.509 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-31219.088 grad(E)=0.837 E(BOND)=992.140 E(ANGL)=380.171 | | E(DIHE)=3892.032 E(IMPR)=117.173 E(VDW )=2706.574 E(ELEC)=-39362.971 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=47.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-31219.207 grad(E)=0.593 E(BOND)=992.010 E(ANGL)=380.203 | | E(DIHE)=3892.009 E(IMPR)=116.994 E(VDW )=2706.019 E(ELEC)=-39362.210 | | E(HARM)=0.000 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=47.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-31220.311 grad(E)=0.412 E(BOND)=992.387 E(ANGL)=380.020 | | E(DIHE)=3892.017 E(IMPR)=116.815 E(VDW )=2707.301 E(ELEC)=-39364.730 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=47.272 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-31220.543 grad(E)=0.566 E(BOND)=992.820 E(ANGL)=380.000 | | E(DIHE)=3892.027 E(IMPR)=116.932 E(VDW )=2708.230 E(ELEC)=-39366.525 | | E(HARM)=0.000 E(CDIH)=8.665 E(NCS )=0.000 E(NOE )=47.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-31221.764 grad(E)=0.620 E(BOND)=993.037 E(ANGL)=380.052 | | E(DIHE)=3892.037 E(IMPR)=116.727 E(VDW )=2710.387 E(ELEC)=-39370.068 | | E(HARM)=0.000 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=47.385 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-31221.764 grad(E)=0.623 E(BOND)=993.039 E(ANGL)=380.053 | | E(DIHE)=3892.037 E(IMPR)=116.729 E(VDW )=2710.397 E(ELEC)=-39370.083 | | E(HARM)=0.000 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=47.386 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-31222.810 grad(E)=0.696 E(BOND)=992.850 E(ANGL)=380.006 | | E(DIHE)=3892.003 E(IMPR)=116.522 E(VDW )=2712.572 E(ELEC)=-39372.835 | | E(HARM)=0.000 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=47.450 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-31222.832 grad(E)=0.604 E(BOND)=992.841 E(ANGL)=379.990 | | E(DIHE)=3892.006 E(IMPR)=116.457 E(VDW )=2712.297 E(ELEC)=-39372.491 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=47.441 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-31223.894 grad(E)=0.590 E(BOND)=992.599 E(ANGL)=379.707 | | E(DIHE)=3891.945 E(IMPR)=116.345 E(VDW )=2713.992 E(ELEC)=-39374.556 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=47.487 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-31223.896 grad(E)=0.620 E(BOND)=992.598 E(ANGL)=379.699 | | E(DIHE)=3891.942 E(IMPR)=116.371 E(VDW )=2714.082 E(ELEC)=-39374.664 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=47.489 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-31224.799 grad(E)=0.691 E(BOND)=992.986 E(ANGL)=379.565 | | E(DIHE)=3892.015 E(IMPR)=116.392 E(VDW )=2715.756 E(ELEC)=-39377.643 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=47.548 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-31224.820 grad(E)=0.595 E(BOND)=992.908 E(ANGL)=379.566 | | E(DIHE)=3892.005 E(IMPR)=116.298 E(VDW )=2715.533 E(ELEC)=-39377.251 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=47.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-31225.895 grad(E)=0.412 E(BOND)=993.509 E(ANGL)=379.710 | | E(DIHE)=3892.143 E(IMPR)=115.969 E(VDW )=2716.842 E(ELEC)=-39380.246 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=47.595 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-31225.969 grad(E)=0.513 E(BOND)=993.790 E(ANGL)=379.810 | | E(DIHE)=3892.193 E(IMPR)=116.003 E(VDW )=2717.291 E(ELEC)=-39381.257 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=47.614 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-31227.020 grad(E)=0.473 E(BOND)=994.068 E(ANGL)=379.855 | | E(DIHE)=3892.306 E(IMPR)=115.873 E(VDW )=2718.577 E(ELEC)=-39383.890 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=47.659 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-31227.083 grad(E)=0.599 E(BOND)=994.236 E(ANGL)=379.916 | | E(DIHE)=3892.344 E(IMPR)=115.952 E(VDW )=2718.985 E(ELEC)=-39384.711 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=47.673 | | E(COUP)=0.000 E(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 =-31227.744 grad(E)=0.822 E(BOND)=994.185 E(ANGL)=379.557 | | E(DIHE)=3892.534 E(IMPR)=116.201 E(VDW )=2720.616 E(ELEC)=-39387.082 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=47.715 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-31227.875 grad(E)=0.557 E(BOND)=994.146 E(ANGL)=379.626 | | E(DIHE)=3892.477 E(IMPR)=115.906 E(VDW )=2720.139 E(ELEC)=-39386.398 | | E(HARM)=0.000 E(CDIH)=8.526 E(NCS )=0.000 E(NOE )=47.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-31228.839 grad(E)=0.381 E(BOND)=993.702 E(ANGL)=378.915 | | E(DIHE)=3892.615 E(IMPR)=115.897 E(VDW )=2721.102 E(ELEC)=-39387.365 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=47.718 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-31229.041 grad(E)=0.514 E(BOND)=993.537 E(ANGL)=378.514 | | E(DIHE)=3892.718 E(IMPR)=116.085 E(VDW )=2721.799 E(ELEC)=-39388.049 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=47.731 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-31229.940 grad(E)=0.637 E(BOND)=993.183 E(ANGL)=378.070 | | E(DIHE)=3892.822 E(IMPR)=116.346 E(VDW )=2723.287 E(ELEC)=-39390.008 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=47.754 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-31229.948 grad(E)=0.580 E(BOND)=993.195 E(ANGL)=378.096 | | E(DIHE)=3892.812 E(IMPR)=116.273 E(VDW )=2723.157 E(ELEC)=-39389.839 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=47.752 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-31230.773 grad(E)=0.582 E(BOND)=993.137 E(ANGL)=378.224 | | E(DIHE)=3892.830 E(IMPR)=116.383 E(VDW )=2724.531 E(ELEC)=-39392.181 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=47.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-31230.780 grad(E)=0.532 E(BOND)=993.125 E(ANGL)=378.203 | | E(DIHE)=3892.828 E(IMPR)=116.329 E(VDW )=2724.415 E(ELEC)=-39391.987 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=47.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-31231.567 grad(E)=0.487 E(BOND)=993.118 E(ANGL)=378.473 | | E(DIHE)=3892.835 E(IMPR)=116.292 E(VDW )=2725.509 E(ELEC)=-39394.083 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=47.765 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-31231.582 grad(E)=0.558 E(BOND)=993.141 E(ANGL)=378.531 | | E(DIHE)=3892.837 E(IMPR)=116.354 E(VDW )=2725.686 E(ELEC)=-39394.418 | | E(HARM)=0.000 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=47.765 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-31232.375 grad(E)=0.513 E(BOND)=993.070 E(ANGL)=378.792 | | E(DIHE)=3892.839 E(IMPR)=116.250 E(VDW )=2726.938 E(ELEC)=-39396.564 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=47.739 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-31232.375 grad(E)=0.507 E(BOND)=993.069 E(ANGL)=378.787 | | E(DIHE)=3892.839 E(IMPR)=116.246 E(VDW )=2726.923 E(ELEC)=-39396.539 | | E(HARM)=0.000 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=47.739 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-31233.218 grad(E)=0.381 E(BOND)=992.817 E(ANGL)=378.761 | | E(DIHE)=3892.782 E(IMPR)=116.028 E(VDW )=2727.894 E(ELEC)=-39397.773 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=47.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-31233.291 grad(E)=0.493 E(BOND)=992.787 E(ANGL)=378.794 | | E(DIHE)=3892.765 E(IMPR)=116.075 E(VDW )=2728.281 E(ELEC)=-39398.256 | | E(HARM)=0.000 E(CDIH)=8.601 E(NCS )=0.000 E(NOE )=47.663 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-31234.147 grad(E)=0.578 E(BOND)=992.860 E(ANGL)=378.741 | | E(DIHE)=3892.710 E(IMPR)=116.103 E(VDW )=2729.454 E(ELEC)=-39400.094 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=47.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-31234.147 grad(E)=0.577 E(BOND)=992.859 E(ANGL)=378.741 | | E(DIHE)=3892.710 E(IMPR)=116.103 E(VDW )=2729.452 E(ELEC)=-39400.092 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=47.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-31234.898 grad(E)=0.542 E(BOND)=993.378 E(ANGL)=378.902 | | E(DIHE)=3892.672 E(IMPR)=116.106 E(VDW )=2730.615 E(ELEC)=-39402.458 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=47.460 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-31234.909 grad(E)=0.478 E(BOND)=993.302 E(ANGL)=378.873 | | E(DIHE)=3892.676 E(IMPR)=116.047 E(VDW )=2730.486 E(ELEC)=-39402.199 | | E(HARM)=0.000 E(CDIH)=8.436 E(NCS )=0.000 E(NOE )=47.471 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-31235.675 grad(E)=0.354 E(BOND)=993.722 E(ANGL)=378.946 | | E(DIHE)=3892.652 E(IMPR)=116.028 E(VDW )=2731.160 E(ELEC)=-39404.044 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=47.418 | | 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-31235.898 grad(E)=0.515 E(BOND)=994.261 E(ANGL)=379.111 | | E(DIHE)=3892.635 E(IMPR)=116.196 E(VDW )=2731.782 E(ELEC)=-39405.713 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=47.371 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-31236.139 grad(E)=1.011 E(BOND)=994.935 E(ANGL)=379.086 | | E(DIHE)=3892.592 E(IMPR)=116.713 E(VDW )=2733.016 E(ELEC)=-39408.327 | | E(HARM)=0.000 E(CDIH)=8.547 E(NCS )=0.000 E(NOE )=47.298 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-31236.462 grad(E)=0.533 E(BOND)=994.581 E(ANGL)=379.058 | | E(DIHE)=3892.609 E(IMPR)=116.178 E(VDW )=2732.479 E(ELEC)=-39407.204 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=47.329 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-31237.232 grad(E)=0.351 E(BOND)=994.453 E(ANGL)=378.840 | | E(DIHE)=3892.590 E(IMPR)=116.056 E(VDW )=2733.062 E(ELEC)=-39408.068 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=47.298 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-31237.352 grad(E)=0.461 E(BOND)=994.481 E(ANGL)=378.775 | | E(DIHE)=3892.582 E(IMPR)=116.130 E(VDW )=2733.407 E(ELEC)=-39408.568 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=47.281 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-31238.119 grad(E)=0.430 E(BOND)=994.027 E(ANGL)=378.695 | | E(DIHE)=3892.641 E(IMPR)=116.046 E(VDW )=2734.055 E(ELEC)=-39409.359 | | E(HARM)=0.000 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=47.253 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-31238.139 grad(E)=0.504 E(BOND)=993.973 E(ANGL)=378.698 | | E(DIHE)=3892.654 E(IMPR)=116.101 E(VDW )=2734.180 E(ELEC)=-39409.508 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=47.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-31238.751 grad(E)=0.599 E(BOND)=993.683 E(ANGL)=378.861 | | E(DIHE)=3892.786 E(IMPR)=116.095 E(VDW )=2734.750 E(ELEC)=-39410.614 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=47.219 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-31238.783 grad(E)=0.482 E(BOND)=993.705 E(ANGL)=378.813 | | E(DIHE)=3892.761 E(IMPR)=116.008 E(VDW )=2734.644 E(ELEC)=-39410.415 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=47.224 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-31239.485 grad(E)=0.402 E(BOND)=993.655 E(ANGL)=378.933 | | E(DIHE)=3892.867 E(IMPR)=115.884 E(VDW )=2734.944 E(ELEC)=-39411.448 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=47.206 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-31239.511 grad(E)=0.483 E(BOND)=993.676 E(ANGL)=378.983 | | E(DIHE)=3892.893 E(IMPR)=115.933 E(VDW )=2735.016 E(ELEC)=-39411.688 | | E(HARM)=0.000 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=47.202 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-31240.111 grad(E)=0.590 E(BOND)=993.750 E(ANGL)=379.065 | | E(DIHE)=3892.932 E(IMPR)=116.028 E(VDW )=2735.237 E(ELEC)=-39412.797 | | E(HARM)=0.000 E(CDIH)=8.487 E(NCS )=0.000 E(NOE )=47.188 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-31240.129 grad(E)=0.499 E(BOND)=993.716 E(ANGL)=379.039 | | E(DIHE)=3892.926 E(IMPR)=115.948 E(VDW )=2735.203 E(ELEC)=-39412.635 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=47.190 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-31240.834 grad(E)=0.374 E(BOND)=993.490 E(ANGL)=378.987 | | E(DIHE)=3892.831 E(IMPR)=115.843 E(VDW )=2735.374 E(ELEC)=-39413.005 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=47.177 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-31240.849 grad(E)=0.428 E(BOND)=993.480 E(ANGL)=378.995 | | E(DIHE)=3892.816 E(IMPR)=115.879 E(VDW )=2735.404 E(ELEC)=-39413.065 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=47.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-31241.434 grad(E)=0.457 E(BOND)=993.026 E(ANGL)=378.890 | | E(DIHE)=3892.722 E(IMPR)=115.938 E(VDW )=2735.602 E(ELEC)=-39413.210 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=47.160 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-31241.443 grad(E)=0.516 E(BOND)=992.980 E(ANGL)=378.885 | | E(DIHE)=3892.709 E(IMPR)=115.988 E(VDW )=2735.631 E(ELEC)=-39413.229 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=47.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-31242.055 grad(E)=0.397 E(BOND)=992.806 E(ANGL)=378.964 | | E(DIHE)=3892.645 E(IMPR)=115.891 E(VDW )=2735.916 E(ELEC)=-39413.845 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=47.137 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-31242.056 grad(E)=0.409 E(BOND)=992.805 E(ANGL)=378.969 | | E(DIHE)=3892.643 E(IMPR)=115.899 E(VDW )=2735.925 E(ELEC)=-39413.864 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=47.136 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-31242.652 grad(E)=0.290 E(BOND)=993.154 E(ANGL)=379.107 | | E(DIHE)=3892.641 E(IMPR)=115.823 E(VDW )=2736.070 E(ELEC)=-39415.019 | | E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=47.119 | | 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= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-31242.923 grad(E)=0.403 E(BOND)=993.776 E(ANGL)=379.399 | | E(DIHE)=3892.644 E(IMPR)=115.881 E(VDW )=2736.265 E(ELEC)=-39416.476 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=47.098 | | 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= 189 ------ stepsize= 0.0004 ----------------------- | Etotal =-31243.608 grad(E)=0.553 E(BOND)=994.558 E(ANGL)=379.455 | | E(DIHE)=3892.383 E(IMPR)=116.254 E(VDW )=2736.624 E(ELEC)=-39418.381 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=47.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-31243.632 grad(E)=0.462 E(BOND)=994.400 E(ANGL)=379.423 | | E(DIHE)=3892.422 E(IMPR)=116.130 E(VDW )=2736.565 E(ELEC)=-39418.084 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=47.068 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-31244.149 grad(E)=0.586 E(BOND)=994.608 E(ANGL)=379.257 | | E(DIHE)=3892.292 E(IMPR)=116.226 E(VDW )=2736.771 E(ELEC)=-39418.725 | | E(HARM)=0.000 E(CDIH)=8.375 E(NCS )=0.000 E(NOE )=47.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-31244.190 grad(E)=0.450 E(BOND)=994.532 E(ANGL)=379.272 | | E(DIHE)=3892.319 E(IMPR)=116.111 E(VDW )=2736.724 E(ELEC)=-39418.589 | | E(HARM)=0.000 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=47.052 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-31244.787 grad(E)=0.384 E(BOND)=994.502 E(ANGL)=379.064 | | E(DIHE)=3892.388 E(IMPR)=115.935 E(VDW )=2736.791 E(ELEC)=-39418.898 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=47.049 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-31244.798 grad(E)=0.438 E(BOND)=994.517 E(ANGL)=379.043 | | E(DIHE)=3892.400 E(IMPR)=115.955 E(VDW )=2736.803 E(ELEC)=-39418.944 | | E(HARM)=0.000 E(CDIH)=8.380 E(NCS )=0.000 E(NOE )=47.049 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-31245.386 grad(E)=0.454 E(BOND)=994.722 E(ANGL)=379.022 | | E(DIHE)=3892.484 E(IMPR)=115.956 E(VDW )=2736.795 E(ELEC)=-39419.871 | | E(HARM)=0.000 E(CDIH)=8.446 E(NCS )=0.000 E(NOE )=47.060 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-31245.386 grad(E)=0.464 E(BOND)=994.730 E(ANGL)=379.024 | | E(DIHE)=3892.486 E(IMPR)=115.963 E(VDW )=2736.795 E(ELEC)=-39419.892 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=47.061 | | E(COUP)=0.000 E(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 =-31245.912 grad(E)=0.469 E(BOND)=995.059 E(ANGL)=379.315 | | E(DIHE)=3892.389 E(IMPR)=116.058 E(VDW )=2736.826 E(ELEC)=-39421.149 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=47.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-31245.918 grad(E)=0.421 E(BOND)=995.015 E(ANGL)=379.280 | | E(DIHE)=3892.397 E(IMPR)=116.013 E(VDW )=2736.822 E(ELEC)=-39421.028 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=47.080 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-31246.456 grad(E)=0.356 E(BOND)=995.054 E(ANGL)=379.569 | | E(DIHE)=3892.331 E(IMPR)=115.969 E(VDW )=2736.877 E(ELEC)=-39421.840 | | E(HARM)=0.000 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=47.099 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-31246.491 grad(E)=0.451 E(BOND)=995.104 E(ANGL)=379.688 | | E(DIHE)=3892.311 E(IMPR)=116.027 E(VDW )=2736.897 E(ELEC)=-39422.105 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.454 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.304 E(NOE)= 4.606 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.337 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.307 E(NOE)= 4.724 NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 2 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.454 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.304 E(NOE)= 4.606 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.206 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.216 E(NOE)= 2.332 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.337 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.307 E(NOE)= 4.724 ========== spectrum 1 restraint 1956 ========== set-i-atoms 152 GLU HN set-j-atoms 152 GLU HG1 152 GLU HG2 R= 3.593 NOE= 0.00 (- 0.00/+ 3.37) Delta= -0.223 E(NOE)= 2.486 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 4 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 4 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.123 E(NOE)= 0.762 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.044 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.144 E(NOE)= 1.037 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.899 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.129 E(NOE)= 0.834 ========== spectrum 1 restraint 210 ========== set-i-atoms 66 SER HB2 set-j-atoms 69 GLY HN R= 4.871 NOE= 0.00 (- 0.00/+ 4.75) Delta= -0.121 E(NOE)= 0.738 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.252 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.102 E(NOE)= 0.525 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.834 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.134 E(NOE)= 0.902 ========== spectrum 1 restraint 505 ========== set-i-atoms 62 CYS HB2 set-j-atoms 118 TRP HZ3 R= 5.348 NOE= 0.00 (- 0.00/+ 5.24) Delta= -0.108 E(NOE)= 0.588 ========== spectrum 1 restraint 516 ========== set-i-atoms 109 GLU HN set-j-atoms 109 GLU HB2 R= 3.763 NOE= 0.00 (- 0.00/+ 3.65) Delta= -0.113 E(NOE)= 0.641 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.454 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.304 E(NOE)= 4.606 ========== spectrum 1 restraint 564 ========== set-i-atoms 111 MET HE1 111 MET HE2 111 MET HE3 set-j-atoms 112 ALA HN R= 4.164 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.134 E(NOE)= 0.897 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.966 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.176 E(NOE)= 1.542 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.545 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.175 E(NOE)= 1.535 ========== spectrum 1 restraint 985 ========== set-i-atoms 107 ASN HN set-j-atoms 107 ASN HD22 R= 5.401 NOE= 0.00 (- 0.00/+ 5.24) Delta= -0.161 E(NOE)= 1.304 ========== spectrum 1 restraint 1084 ========== set-i-atoms 32 ILE HN set-j-atoms 39 THR HG21 39 THR HG22 39 THR HG23 R= 4.273 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.103 E(NOE)= 0.530 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.048 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.128 E(NOE)= 0.822 ========== 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= 4.206 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.216 E(NOE)= 2.332 ========== spectrum 1 restraint 1428 ========== set-i-atoms 46 THR HN set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.895 NOE= 0.00 (- 0.00/+ 4.78) Delta= -0.115 E(NOE)= 0.666 ========== spectrum 1 restraint 1529 ========== set-i-atoms 58 ARG HD1 58 ARG HD2 set-j-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 59 LEU HD21 59 LEU HD22 59 LEU HD23 R= 3.684 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.337 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.307 E(NOE)= 4.724 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.265 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 1897 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 139 HIS HN R= 4.713 NOE= 0.00 (- 0.00/+ 4.61) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.503 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 1956 ========== set-i-atoms 152 GLU HN set-j-atoms 152 GLU HG1 152 GLU HG2 R= 3.593 NOE= 0.00 (- 0.00/+ 3.37) Delta= -0.223 E(NOE)= 2.486 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 23 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 23 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.217638E-01 (real) X-PLOR> X-PLOR> print threshold=$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= -82.339 Energy= 0.009 C= 1.000 Equil= -67.000 Delta= 5.339 Range= 10.000 Exponent= 2 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 1 RMS deviation= 0.858 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.858183 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 86 CG | 86 ND2 ) 1.277 1.328 -0.051 0.641 250.000 ( 90 CA | 90 CB ) 1.591 1.540 0.051 0.639 250.000 ( 111 CA | 111 C ) 1.466 1.525 -0.059 0.872 250.000 ( 111 C | 112 N ) 1.262 1.329 -0.067 1.136 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189261E-01 (real) X-PLOR> evaluate ($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. ( 6 CD2 | 6 NE2 | 6 HE2 ) 120.407 125.505 -5.098 0.396 50.000 ( 6 HE2 | 6 NE2 | 6 CE1 ) 119.188 125.190 -6.001 0.549 50.000 ( 7 N | 7 CA | 7 HA ) 102.832 108.051 -5.219 0.415 50.000 ( 8 N | 8 CA | 8 C ) 105.347 111.140 -5.793 2.556 250.000 ( 16 N | 16 CA | 16 C ) 105.961 111.140 -5.179 2.043 250.000 ( 17 CA | 17 CB | 17 HB1 ) 104.280 109.283 -5.003 0.381 50.000 ( 16 C | 17 N | 17 HN ) 124.510 119.249 5.261 0.422 50.000 ( 36 N | 36 CA | 36 HA ) 100.162 108.051 -7.888 0.948 50.000 ( 36 HA | 36 CA | 36 C ) 101.046 108.991 -7.945 0.961 50.000 ( 36 CB | 36 CA | 36 C ) 116.965 110.109 6.856 3.579 250.000 ( 38 HH11| 38 NH1 | 38 HH12) 114.187 120.002 -5.815 0.515 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.456 120.002 -5.545 0.468 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 114.841 120.002 -5.160 0.406 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.879 120.002 -5.123 0.400 50.000 ( 55 N | 55 CA | 55 HA ) 102.953 108.051 -5.098 0.396 50.000 ( 55 HA | 55 CA | 55 C ) 103.738 108.991 -5.253 0.420 50.000 ( 55 CB | 55 CA | 55 C ) 115.454 110.109 5.345 2.176 250.000 ( 58 HH21| 58 NH2 | 58 HH22) 114.971 120.002 -5.030 0.385 50.000 ( 68 HB2 | 68 CB | 68 CG ) 98.953 108.724 -9.770 1.454 50.000 ( 68 CD | 68 CE | 68 HE1 ) 98.988 108.724 -9.736 1.444 50.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 118.907 125.190 -6.283 0.601 50.000 ( 77 HN | 77 N | 77 CA ) 113.576 119.237 -5.661 0.488 50.000 ( 77 SD | 77 CE | 77 HE1 ) 104.059 109.470 -5.411 0.446 50.000 ( 91 N | 91 CA | 91 HA ) 102.118 108.051 -5.932 0.536 50.000 ( 91 N | 91 CA | 91 CB ) 115.516 110.476 5.040 1.934 250.000 ( 91 HA | 91 CA | 91 C ) 103.048 108.991 -5.943 0.538 50.000 ( 137 CB | 137 CG | 137 HG2 ) 103.413 108.724 -5.310 0.430 50.000 ( 140 CE | 140 NZ | 140 HZ1 ) 115.309 109.469 5.839 0.519 50.000 ( 139 C | 140 N | 140 CA ) 126.656 121.654 5.002 1.905 250.000 ( 152 HN | 152 N | 152 CA ) 111.665 119.237 -7.572 0.873 50.000 ( 152 N | 152 CA | 152 CB ) 104.959 110.476 -5.517 2.318 250.000 ( 170 HH11| 170 NH1 | 170 HH12) 114.583 120.002 -5.419 0.447 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 32 RMS deviation= 1.107 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10687 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 32.0000 (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 ) 173.995 180.000 6.005 1.098 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -168.813 180.000 -11.187 3.812 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 174.896 180.000 5.104 0.794 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 171.370 180.000 8.630 2.269 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -172.542 180.000 -7.458 1.694 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -171.786 180.000 -8.214 2.055 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -173.972 180.000 -6.028 1.107 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.076 180.000 5.924 1.069 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -172.201 180.000 -7.799 1.853 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.605 180.000 6.395 1.246 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.265 180.000 -7.735 1.822 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 172.984 180.000 7.016 1.499 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -173.864 180.000 -6.136 1.147 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 174.411 180.000 5.589 0.951 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -172.817 180.000 -7.183 1.572 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.760 180.000 -5.240 0.836 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.691 180.000 6.309 1.212 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -172.655 180.000 -7.345 1.644 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 170.649 180.000 9.351 2.664 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) 173.335 180.000 6.665 1.353 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 173.924 180.000 6.076 1.125 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -172.650 180.000 -7.350 1.645 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -171.594 180.000 -8.406 2.153 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -173.094 180.000 -6.906 1.453 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) -174.476 180.000 -5.524 0.930 100.000 0 ( 121 CA | 121 C | 122 N | 122 CA ) 174.675 180.000 5.325 0.864 100.000 0 ( 131 CA | 131 C | 132 N | 132 CA ) 171.981 180.000 8.019 1.959 100.000 0 ( 139 CA | 139 C | 140 N | 140 CA ) -171.460 180.000 -8.540 2.221 100.000 0 ( 147 CA | 147 C | 148 N | 148 CA ) 173.777 180.000 6.223 1.179 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) 172.475 180.000 7.525 1.725 100.000 0 ( 157 CA | 157 C | 158 N | 158 CA ) 174.689 180.000 5.311 0.859 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 31 RMS deviation= 1.405 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.40524 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 31.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 5592 atoms have been selected out of 8386 SELRPN: 5592 atoms have been selected out of 8386 SELRPN: 5592 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 8386 SELRPN: 2794 atoms have been selected out of 8386 SELRPN: 2794 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 16776 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-31542.579 grad(E)=2.772 E(BOND)=995.104 E(ANGL)=195.143 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2736.897 E(ELEC)=-39422.105 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.2182 ----------------------- | Etotal =-15631.268 grad(E)=77.589 E(BOND)=5066.861 E(ANGL)=11167.829 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2981.206 E(ELEC)=-38799.545 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-31542.737 grad(E)=2.775 E(BOND)=993.692 E(ANGL)=194.451 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2736.775 E(ELEC)=-39420.036 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-31543.006 grad(E)=2.773 E(BOND)=993.580 E(ANGL)=194.647 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2736.603 E(ELEC)=-39420.217 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-31543.281 grad(E)=2.778 E(BOND)=993.559 E(ANGL)=195.231 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2736.210 E(ELEC)=-39420.661 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-31544.106 grad(E)=2.774 E(BOND)=993.343 E(ANGL)=195.316 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2735.358 E(ELEC)=-39420.505 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-31544.408 grad(E)=2.781 E(BOND)=993.502 E(ANGL)=195.472 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2734.549 E(ELEC)=-39420.312 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0013 ----------------------- | Etotal =-31544.505 grad(E)=2.836 E(BOND)=992.830 E(ANGL)=193.982 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2733.415 E(ELEC)=-39417.112 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-31544.996 grad(E)=2.785 E(BOND)=992.959 E(ANGL)=194.400 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2733.911 E(ELEC)=-39418.647 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-31545.414 grad(E)=2.774 E(BOND)=995.526 E(ANGL)=195.124 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2733.401 E(ELEC)=-39421.846 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-31545.453 grad(E)=2.771 E(BOND)=994.879 E(ANGL)=194.911 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2733.507 E(ELEC)=-39421.130 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-31545.588 grad(E)=2.771 E(BOND)=994.863 E(ANGL)=194.984 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2733.326 E(ELEC)=-39421.141 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0038 ----------------------- | Etotal =-31546.473 grad(E)=2.778 E(BOND)=994.875 E(ANGL)=195.725 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2731.762 E(ELEC)=-39421.215 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0037 ----------------------- | Etotal =-31546.764 grad(E)=2.798 E(BOND)=995.163 E(ANGL)=196.613 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2730.323 E(ELEC)=-39421.244 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-31546.972 grad(E)=2.815 E(BOND)=991.178 E(ANGL)=193.945 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2727.277 E(ELEC)=-39411.753 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-31547.476 grad(E)=2.777 E(BOND)=992.854 E(ANGL)=194.795 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2728.609 E(ELEC)=-39416.115 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-31547.746 grad(E)=2.771 E(BOND)=993.161 E(ANGL)=194.782 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2728.180 E(ELEC)=-39416.249 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-31547.805 grad(E)=2.772 E(BOND)=993.504 E(ANGL)=194.786 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2727.871 E(ELEC)=-39416.347 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-31547.993 grad(E)=2.771 E(BOND)=994.543 E(ANGL)=195.203 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2727.529 E(ELEC)=-39417.649 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0022 ----------------------- | Etotal =-31548.293 grad(E)=2.786 E(BOND)=998.511 E(ANGL)=196.879 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2726.312 E(ELEC)=-39422.376 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-31548.858 grad(E)=2.777 E(BOND)=997.284 E(ANGL)=194.523 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2724.517 E(ELEC)=-39417.563 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-31548.873 grad(E)=2.779 E(BOND)=997.089 E(ANGL)=194.131 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2724.189 E(ELEC)=-39416.663 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-31549.477 grad(E)=2.774 E(BOND)=995.952 E(ANGL)=194.027 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2722.873 E(ELEC)=-39414.709 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0010 ----------------------- | Etotal =-31549.967 grad(E)=2.777 E(BOND)=994.135 E(ANGL)=193.921 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2720.326 E(ELEC)=-39410.729 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0015 ----------------------- | Etotal =-31549.117 grad(E)=2.835 E(BOND)=997.308 E(ANGL)=200.053 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2717.863 E(ELEC)=-39416.722 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-31550.259 grad(E)=2.773 E(BOND)=994.867 E(ANGL)=195.773 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2719.472 E(ELEC)=-39412.752 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-31550.389 grad(E)=2.773 E(BOND)=992.187 E(ANGL)=194.327 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2719.058 E(ELEC)=-39408.342 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-31550.390 grad(E)=2.773 E(BOND)=992.360 E(ANGL)=194.416 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2719.085 E(ELEC)=-39408.632 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-31550.637 grad(E)=2.772 E(BOND)=992.090 E(ANGL)=194.474 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2718.795 E(ELEC)=-39408.376 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0040 ----------------------- | Etotal =-31551.614 grad(E)=2.782 E(BOND)=990.480 E(ANGL)=195.092 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2716.590 E(ELEC)=-39406.156 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0014 ----------------------- | Etotal =-31551.278 grad(E)=2.818 E(BOND)=993.309 E(ANGL)=196.013 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2715.410 E(ELEC)=-39408.391 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-31552.154 grad(E)=2.775 E(BOND)=991.296 E(ANGL)=195.324 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2716.003 E(ELEC)=-39407.158 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-31552.170 grad(E)=2.782 E(BOND)=992.539 E(ANGL)=194.687 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2715.824 E(ELEC)=-39407.600 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0003 ----------------------- | Etotal =-31552.280 grad(E)=2.771 E(BOND)=991.900 E(ANGL)=194.918 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2715.908 E(ELEC)=-39407.387 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-31552.371 grad(E)=2.771 E(BOND)=992.801 E(ANGL)=194.876 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2715.848 E(ELEC)=-39408.277 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0029 ----------------------- | Etotal =-31552.940 grad(E)=2.773 E(BOND)=1001.089 E(ANGL)=194.535 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2715.336 E(ELEC)=-39416.280 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0022 ----------------------- | Etotal =-31553.071 grad(E)=2.779 E(BOND)=1007.669 E(ANGL)=194.315 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2714.976 E(ELEC)=-39422.413 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-31553.326 grad(E)=2.818 E(BOND)=1002.957 E(ANGL)=192.374 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2713.558 E(ELEC)=-39414.595 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0005 ----------------------- | Etotal =-31553.542 grad(E)=2.785 E(BOND)=1004.772 E(ANGL)=192.957 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2714.108 E(ELEC)=-39417.760 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-31554.176 grad(E)=2.773 E(BOND)=998.997 E(ANGL)=193.996 | | E(DIHE)=3892.311 E(IMPR)=4.484 E(VDW )=2713.319 E(ELEC)=-39412.869 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- 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 8386 X-PLOR> vector do (refx=x) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 8386 SELRPN: 0 atoms have been selected out of 8386 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 25158 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 1161090 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 =-34668.025 grad(E)=2.390 E(BOND)=998.997 E(ANGL)=193.996 | | E(DIHE)=778.462 E(IMPR)=4.484 E(VDW )=2713.319 E(ELEC)=-39412.869 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=47.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-34677.481 grad(E)=2.147 E(BOND)=995.002 E(ANGL)=194.578 | | E(DIHE)=778.573 E(IMPR)=4.597 E(VDW )=2711.709 E(ELEC)=-39416.463 | | E(HARM)=0.007 E(CDIH)=7.534 E(NCS )=0.000 E(NOE )=46.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-34714.411 grad(E)=2.421 E(BOND)=986.809 E(ANGL)=209.827 | | E(DIHE)=779.637 E(IMPR)=5.829 E(VDW )=2699.179 E(ELEC)=-39445.915 | | E(HARM)=0.559 E(CDIH)=3.664 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-34757.715 grad(E)=2.029 E(BOND)=966.202 E(ANGL)=236.203 | | E(DIHE)=779.525 E(IMPR)=9.021 E(VDW )=2685.078 E(ELEC)=-39483.631 | | E(HARM)=2.471 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=42.173 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-34757.871 grad(E)=1.905 E(BOND)=965.573 E(ANGL)=234.191 | | E(DIHE)=779.523 E(IMPR)=8.797 E(VDW )=2685.812 E(ELEC)=-39481.497 | | E(HARM)=2.319 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=42.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-34794.459 grad(E)=1.573 E(BOND)=960.008 E(ANGL)=242.857 | | E(DIHE)=780.050 E(IMPR)=12.438 E(VDW )=2669.703 E(ELEC)=-39507.492 | | E(HARM)=4.297 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=39.491 | | E(COUP)=0.000 E(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 =-34800.746 grad(E)=2.216 E(BOND)=965.820 E(ANGL)=252.101 | | E(DIHE)=780.498 E(IMPR)=15.246 E(VDW )=2660.583 E(ELEC)=-39523.554 | | E(HARM)=6.032 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=37.835 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-34826.634 grad(E)=2.359 E(BOND)=973.668 E(ANGL)=268.541 | | E(DIHE)=781.666 E(IMPR)=25.058 E(VDW )=2634.099 E(ELEC)=-39563.752 | | E(HARM)=12.454 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=33.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-34831.536 grad(E)=1.578 E(BOND)=963.271 E(ANGL)=261.853 | | E(DIHE)=781.274 E(IMPR)=21.936 E(VDW )=2641.103 E(ELEC)=-39552.345 | | E(HARM)=10.299 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=34.848 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-34852.955 grad(E)=1.216 E(BOND)=964.434 E(ANGL)=260.771 | | E(DIHE)=781.554 E(IMPR)=25.505 E(VDW )=2634.072 E(ELEC)=-39569.122 | | E(HARM)=12.754 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=33.169 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-34856.557 grad(E)=1.689 E(BOND)=970.748 E(ANGL)=261.989 | | E(DIHE)=781.769 E(IMPR)=27.912 E(VDW )=2630.115 E(ELEC)=-39579.382 | | E(HARM)=14.515 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=32.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-34873.595 grad(E)=1.841 E(BOND)=978.028 E(ANGL)=264.978 | | E(DIHE)=782.941 E(IMPR)=34.817 E(VDW )=2622.381 E(ELEC)=-39610.990 | | E(HARM)=19.961 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=29.749 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-34875.520 grad(E)=1.337 E(BOND)=972.405 E(ANGL)=262.948 | | E(DIHE)=782.635 E(IMPR)=33.032 E(VDW )=2624.070 E(ELEC)=-39603.316 | | E(HARM)=18.488 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=30.311 | | E(COUP)=0.000 E(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 =-34891.449 grad(E)=1.085 E(BOND)=968.191 E(ANGL)=263.478 | | E(DIHE)=782.979 E(IMPR)=36.180 E(VDW )=2624.054 E(ELEC)=-39620.512 | | E(HARM)=21.329 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=29.265 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-34893.578 grad(E)=1.476 E(BOND)=969.559 E(ANGL)=265.068 | | E(DIHE)=783.181 E(IMPR)=37.935 E(VDW )=2624.254 E(ELEC)=-39629.509 | | E(HARM)=22.996 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=28.754 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-34908.115 grad(E)=1.461 E(BOND)=964.562 E(ANGL)=268.285 | | E(DIHE)=783.592 E(IMPR)=42.310 E(VDW )=2626.617 E(ELEC)=-39653.982 | | E(HARM)=28.220 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=27.782 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-34908.709 grad(E)=1.195 E(BOND)=963.402 E(ANGL)=267.156 | | E(DIHE)=783.515 E(IMPR)=41.549 E(VDW )=2626.135 E(ELEC)=-39649.940 | | E(HARM)=27.276 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=27.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-34921.391 grad(E)=0.983 E(BOND)=958.279 E(ANGL)=266.246 | | E(DIHE)=783.713 E(IMPR)=43.319 E(VDW )=2627.168 E(ELEC)=-39661.235 | | E(HARM)=30.173 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=27.497 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-34922.543 grad(E)=1.287 E(BOND)=958.640 E(ANGL)=266.711 | | E(DIHE)=783.810 E(IMPR)=44.087 E(VDW )=2627.704 E(ELEC)=-39665.795 | | E(HARM)=31.455 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=27.343 | | E(COUP)=0.000 E(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 =-34933.027 grad(E)=1.299 E(BOND)=958.752 E(ANGL)=270.271 | | E(DIHE)=784.344 E(IMPR)=46.483 E(VDW )=2626.880 E(ELEC)=-39686.194 | | E(HARM)=36.279 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=26.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-34933.577 grad(E)=1.051 E(BOND)=957.112 E(ANGL)=269.121 | | E(DIHE)=784.237 E(IMPR)=46.011 E(VDW )=2626.970 E(ELEC)=-39682.427 | | E(HARM)=35.323 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=26.840 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-34944.059 grad(E)=0.830 E(BOND)=956.373 E(ANGL)=270.776 | | E(DIHE)=784.507 E(IMPR)=46.935 E(VDW )=2623.378 E(ELEC)=-39693.543 | | E(HARM)=38.078 E(CDIH)=2.961 E(NCS )=0.000 E(NOE )=26.476 | | 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= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-34946.027 grad(E)=1.175 E(BOND)=958.891 E(ANGL)=273.100 | | E(DIHE)=784.702 E(IMPR)=47.613 E(VDW )=2621.150 E(ELEC)=-39700.913 | | E(HARM)=40.075 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=26.258 | | E(COUP)=0.000 E(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 =-34955.836 grad(E)=1.376 E(BOND)=960.158 E(ANGL)=277.214 | | E(DIHE)=785.340 E(IMPR)=48.876 E(VDW )=2614.630 E(ELEC)=-39716.597 | | E(HARM)=45.095 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=25.832 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-34956.279 grad(E)=1.129 E(BOND)=958.587 E(ANGL)=276.072 | | E(DIHE)=785.224 E(IMPR)=48.632 E(VDW )=2615.695 E(ELEC)=-39713.894 | | E(HARM)=44.166 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=25.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-34966.530 grad(E)=0.990 E(BOND)=958.965 E(ANGL)=279.707 | | E(DIHE)=786.041 E(IMPR)=49.715 E(VDW )=2609.640 E(ELEC)=-39727.132 | | E(HARM)=48.200 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=25.462 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-34966.596 grad(E)=1.067 E(BOND)=959.524 E(ANGL)=280.197 | | E(DIHE)=786.115 E(IMPR)=49.819 E(VDW )=2609.140 E(ELEC)=-39728.278 | | E(HARM)=48.575 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=25.427 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-34974.355 grad(E)=1.110 E(BOND)=958.178 E(ANGL)=285.672 | | E(DIHE)=786.947 E(IMPR)=51.284 E(VDW )=2604.356 E(ELEC)=-39741.978 | | E(HARM)=53.036 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=24.838 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-34974.559 grad(E)=0.951 E(BOND)=957.548 E(ANGL)=284.679 | | E(DIHE)=786.828 E(IMPR)=51.068 E(VDW )=2604.982 E(ELEC)=-39740.096 | | E(HARM)=52.389 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=24.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-34981.282 grad(E)=0.839 E(BOND)=954.208 E(ANGL)=288.683 | | E(DIHE)=787.434 E(IMPR)=52.090 E(VDW )=2602.819 E(ELEC)=-39749.436 | | E(HARM)=55.503 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=24.474 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-34981.316 grad(E)=0.898 E(BOND)=954.263 E(ANGL)=289.081 | | E(DIHE)=787.482 E(IMPR)=52.173 E(VDW )=2602.665 E(ELEC)=-39750.145 | | E(HARM)=55.751 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=24.442 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-34987.916 grad(E)=0.819 E(BOND)=952.839 E(ANGL)=291.442 | | E(DIHE)=788.119 E(IMPR)=53.197 E(VDW )=2601.139 E(ELEC)=-39760.315 | | E(HARM)=58.630 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=23.981 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-34987.962 grad(E)=0.890 E(BOND)=953.043 E(ANGL)=291.790 | | E(DIHE)=788.179 E(IMPR)=53.298 E(VDW )=2601.013 E(ELEC)=-39761.244 | | E(HARM)=58.908 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=23.941 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-34993.280 grad(E)=1.008 E(BOND)=953.993 E(ANGL)=292.486 | | E(DIHE)=788.792 E(IMPR)=54.632 E(VDW )=2600.802 E(ELEC)=-39773.007 | | E(HARM)=62.095 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=23.442 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-34993.449 grad(E)=0.854 E(BOND)=953.291 E(ANGL)=292.190 | | E(DIHE)=788.696 E(IMPR)=54.421 E(VDW )=2600.813 E(ELEC)=-39771.250 | | E(HARM)=61.595 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=23.509 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-34999.390 grad(E)=0.732 E(BOND)=952.996 E(ANGL)=293.470 | | E(DIHE)=789.158 E(IMPR)=55.690 E(VDW )=2601.204 E(ELEC)=-39781.922 | | E(HARM)=64.134 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=23.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-34999.624 grad(E)=0.876 E(BOND)=953.619 E(ANGL)=294.040 | | E(DIHE)=789.274 E(IMPR)=56.015 E(VDW )=2601.331 E(ELEC)=-39784.497 | | E(HARM)=64.781 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=23.020 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-35004.454 grad(E)=0.960 E(BOND)=954.780 E(ANGL)=296.567 | | E(DIHE)=789.814 E(IMPR)=57.972 E(VDW )=2602.051 E(ELEC)=-39799.284 | | E(HARM)=68.097 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=22.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-35004.695 grad(E)=0.776 E(BOND)=953.852 E(ANGL)=295.913 | | E(DIHE)=789.713 E(IMPR)=57.605 E(VDW )=2601.894 E(ELEC)=-39796.629 | | E(HARM)=67.474 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=22.651 | | 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 1161065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-35009.678 grad(E)=0.642 E(BOND)=953.343 E(ANGL)=296.432 | | E(DIHE)=790.134 E(IMPR)=58.828 E(VDW )=2601.886 E(ELEC)=-39805.039 | | E(HARM)=69.562 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=22.485 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 25158 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-35079.240 grad(E)=0.664 E(BOND)=953.343 E(ANGL)=296.432 | | E(DIHE)=790.134 E(IMPR)=58.828 E(VDW )=2601.886 E(ELEC)=-39805.039 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=22.485 | | 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= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-35078.920 grad(E)=1.414 E(BOND)=955.846 E(ANGL)=295.876 | | E(DIHE)=790.208 E(IMPR)=59.341 E(VDW )=2600.318 E(ELEC)=-39806.426 | | E(HARM)=0.063 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=22.555 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-35081.660 grad(E)=0.597 E(BOND)=952.587 E(ANGL)=295.841 | | E(DIHE)=790.164 E(IMPR)=59.070 E(VDW )=2601.114 E(ELEC)=-39805.711 | | E(HARM)=0.015 E(CDIH)=2.743 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-35084.508 grad(E)=0.449 E(BOND)=952.364 E(ANGL)=295.526 | | E(DIHE)=790.150 E(IMPR)=59.616 E(VDW )=2600.134 E(ELEC)=-39807.701 | | E(HARM)=0.059 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=22.576 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-35085.253 grad(E)=0.651 E(BOND)=953.062 E(ANGL)=295.685 | | E(DIHE)=790.144 E(IMPR)=60.087 E(VDW )=2599.345 E(ELEC)=-39809.364 | | E(HARM)=0.127 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=22.632 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-35089.071 grad(E)=0.641 E(BOND)=953.114 E(ANGL)=297.083 | | E(DIHE)=790.333 E(IMPR)=61.657 E(VDW )=2597.833 E(ELEC)=-39815.191 | | E(HARM)=0.383 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=22.792 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-35089.084 grad(E)=0.680 E(BOND)=953.249 E(ANGL)=297.220 | | E(DIHE)=790.346 E(IMPR)=61.757 E(VDW )=2597.746 E(ELEC)=-39815.550 | | E(HARM)=0.404 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=22.803 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-35093.569 grad(E)=0.596 E(BOND)=951.634 E(ANGL)=301.227 | | E(DIHE)=790.647 E(IMPR)=63.840 E(VDW )=2596.745 E(ELEC)=-39824.372 | | E(HARM)=0.894 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=22.964 | | 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= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-35093.715 grad(E)=0.709 E(BOND)=951.737 E(ANGL)=302.301 | | E(DIHE)=790.717 E(IMPR)=64.307 E(VDW )=2596.559 E(ELEC)=-39826.281 | | E(HARM)=1.034 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=23.004 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-35097.769 grad(E)=0.776 E(BOND)=951.776 E(ANGL)=308.576 | | E(DIHE)=791.102 E(IMPR)=67.266 E(VDW )=2595.201 E(ELEC)=-39839.874 | | E(HARM)=2.018 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=23.204 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-35097.832 grad(E)=0.689 E(BOND)=951.469 E(ANGL)=307.785 | | E(DIHE)=791.057 E(IMPR)=66.931 E(VDW )=2595.333 E(ELEC)=-39838.377 | | E(HARM)=1.889 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=23.179 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-35102.051 grad(E)=0.660 E(BOND)=952.515 E(ANGL)=310.293 | | E(DIHE)=791.488 E(IMPR)=69.374 E(VDW )=2594.456 E(ELEC)=-39849.395 | | E(HARM)=2.982 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=23.260 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-35102.078 grad(E)=0.715 E(BOND)=952.803 E(ANGL)=310.581 | | E(DIHE)=791.526 E(IMPR)=69.592 E(VDW )=2594.391 E(ELEC)=-39850.355 | | E(HARM)=3.092 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=23.269 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-35106.591 grad(E)=0.686 E(BOND)=953.477 E(ANGL)=312.377 | | E(DIHE)=792.059 E(IMPR)=71.992 E(VDW )=2593.510 E(ELEC)=-39860.957 | | E(HARM)=4.635 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=23.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-35106.611 grad(E)=0.732 E(BOND)=953.705 E(ANGL)=312.565 | | E(DIHE)=792.097 E(IMPR)=72.163 E(VDW )=2593.458 E(ELEC)=-39861.698 | | E(HARM)=4.757 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=23.288 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-35110.694 grad(E)=0.791 E(BOND)=954.464 E(ANGL)=315.830 | | E(DIHE)=792.613 E(IMPR)=74.572 E(VDW )=2592.413 E(ELEC)=-39873.361 | | E(HARM)=6.762 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=23.217 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-35110.732 grad(E)=0.725 E(BOND)=954.184 E(ANGL)=315.473 | | E(DIHE)=792.566 E(IMPR)=74.358 E(VDW )=2592.493 E(ELEC)=-39872.346 | | E(HARM)=6.569 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=23.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-35115.907 grad(E)=0.606 E(BOND)=953.154 E(ANGL)=317.791 | | E(DIHE)=793.281 E(IMPR)=76.276 E(VDW )=2591.879 E(ELEC)=-39882.951 | | E(HARM)=8.591 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=23.159 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-35116.347 grad(E)=0.791 E(BOND)=953.570 E(ANGL)=319.074 | | E(DIHE)=793.565 E(IMPR)=77.048 E(VDW )=2591.691 E(ELEC)=-39887.092 | | E(HARM)=9.480 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=23.143 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-35121.581 grad(E)=0.857 E(BOND)=952.083 E(ANGL)=323.144 | | E(DIHE)=794.500 E(IMPR)=79.089 E(VDW )=2590.790 E(ELEC)=-39899.984 | | E(HARM)=12.870 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=23.040 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-35121.602 grad(E)=0.806 E(BOND)=951.958 E(ANGL)=322.838 | | E(DIHE)=794.443 E(IMPR)=78.962 E(VDW )=2590.834 E(ELEC)=-39899.215 | | E(HARM)=12.649 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=23.044 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-35126.887 grad(E)=0.742 E(BOND)=952.047 E(ANGL)=324.932 | | E(DIHE)=795.206 E(IMPR)=80.465 E(VDW )=2589.527 E(ELEC)=-39911.727 | | E(HARM)=16.244 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=22.866 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-35126.887 grad(E)=0.744 E(BOND)=952.056 E(ANGL)=324.941 | | E(DIHE)=795.208 E(IMPR)=80.470 E(VDW )=2589.524 E(ELEC)=-39911.763 | | E(HARM)=16.255 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=22.866 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-35131.775 grad(E)=0.718 E(BOND)=953.304 E(ANGL)=326.160 | | E(DIHE)=795.849 E(IMPR)=81.260 E(VDW )=2588.485 E(ELEC)=-39922.188 | | E(HARM)=19.528 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=22.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-35131.807 grad(E)=0.775 E(BOND)=953.641 E(ANGL)=326.352 | | E(DIHE)=795.906 E(IMPR)=81.336 E(VDW )=2588.406 E(ELEC)=-39923.098 | | E(HARM)=19.835 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=22.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-35136.063 grad(E)=0.684 E(BOND)=954.298 E(ANGL)=326.108 | | E(DIHE)=796.499 E(IMPR)=81.797 E(VDW )=2588.494 E(ELEC)=-39932.449 | | E(HARM)=23.623 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=22.825 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-35136.139 grad(E)=0.598 E(BOND)=953.878 E(ANGL)=326.005 | | E(DIHE)=796.428 E(IMPR)=81.734 E(VDW )=2588.467 E(ELEC)=-39931.352 | | E(HARM)=23.152 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=22.824 | | E(COUP)=0.000 E(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 =-35138.918 grad(E)=0.533 E(BOND)=952.789 E(ANGL)=326.099 | | E(DIHE)=796.767 E(IMPR)=81.815 E(VDW )=2589.097 E(ELEC)=-39936.333 | | E(HARM)=25.079 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=22.833 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-35138.938 grad(E)=0.576 E(BOND)=952.824 E(ANGL)=326.157 | | E(DIHE)=796.799 E(IMPR)=81.825 E(VDW )=2589.159 E(ELEC)=-39936.786 | | E(HARM)=25.262 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=22.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-35141.457 grad(E)=0.536 E(BOND)=951.687 E(ANGL)=327.764 | | E(DIHE)=797.070 E(IMPR)=81.800 E(VDW )=2589.622 E(ELEC)=-39942.264 | | E(HARM)=27.072 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=22.829 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-35141.461 grad(E)=0.516 E(BOND)=951.674 E(ANGL)=327.685 | | E(DIHE)=797.060 E(IMPR)=81.799 E(VDW )=2589.603 E(ELEC)=-39942.064 | | E(HARM)=27.003 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=22.829 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-35143.522 grad(E)=0.498 E(BOND)=950.817 E(ANGL)=327.892 | | E(DIHE)=797.296 E(IMPR)=81.643 E(VDW )=2590.196 E(ELEC)=-39945.555 | | E(HARM)=28.290 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=22.760 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-35143.524 grad(E)=0.511 E(BOND)=950.829 E(ANGL)=327.909 | | E(DIHE)=797.303 E(IMPR)=81.640 E(VDW )=2590.214 E(ELEC)=-39945.650 | | E(HARM)=28.326 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=22.758 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-35145.624 grad(E)=0.458 E(BOND)=950.068 E(ANGL)=328.003 | | E(DIHE)=797.476 E(IMPR)=81.538 E(VDW )=2590.523 E(ELEC)=-39948.292 | | E(HARM)=29.507 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=22.676 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-35145.627 grad(E)=0.476 E(BOND)=950.082 E(ANGL)=328.024 | | E(DIHE)=797.483 E(IMPR)=81.536 E(VDW )=2590.537 E(ELEC)=-39948.395 | | E(HARM)=29.555 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=22.673 | | E(COUP)=0.000 E(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 =-35147.284 grad(E)=0.477 E(BOND)=950.991 E(ANGL)=326.724 | | E(DIHE)=797.686 E(IMPR)=81.835 E(VDW )=2590.210 E(ELEC)=-39950.790 | | E(HARM)=30.441 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=22.522 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-35147.298 grad(E)=0.435 E(BOND)=950.829 E(ANGL)=326.802 | | E(DIHE)=797.668 E(IMPR)=81.807 E(VDW )=2590.233 E(ELEC)=-39950.587 | | E(HARM)=30.362 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=22.534 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-35148.866 grad(E)=0.371 E(BOND)=952.476 E(ANGL)=325.443 | | E(DIHE)=797.840 E(IMPR)=82.299 E(VDW )=2590.185 E(ELEC)=-39953.252 | | E(HARM)=30.948 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=22.344 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-35148.889 grad(E)=0.416 E(BOND)=952.813 E(ANGL)=325.301 | | E(DIHE)=797.864 E(IMPR)=82.369 E(VDW )=2590.183 E(ELEC)=-39953.616 | | E(HARM)=31.033 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=22.319 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-35150.373 grad(E)=0.444 E(BOND)=953.888 E(ANGL)=325.189 | | E(DIHE)=798.131 E(IMPR)=83.218 E(VDW )=2590.160 E(ELEC)=-39957.736 | | E(HARM)=31.568 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=22.099 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 8386 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21314 -4.04906 -12.71278 velocity [A/ps] : 0.00807 -0.00436 -0.00821 ang. mom. [amu A/ps] : -87741.50382 -8885.86862-127839.04065 kin. ener. [Kcal/mol] : 0.07586 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21314 -4.04906 -12.71278 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)=-32674.192 E(kin)=2507.749 temperature=100.322 | | Etotal =-35181.941 grad(E)=0.481 E(BOND)=953.888 E(ANGL)=325.189 | | E(DIHE)=798.131 E(IMPR)=83.218 E(VDW )=2590.160 E(ELEC)=-39957.736 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=22.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-29724.158 E(kin)=2042.988 temperature=81.730 | | Etotal =-31767.146 grad(E)=16.542 E(BOND)=1882.345 E(ANGL)=957.958 | | E(DIHE)=821.509 E(IMPR)=127.066 E(VDW )=2587.743 E(ELEC)=-38782.809 | | E(HARM)=607.736 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=25.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30969.385 E(kin)=2015.984 temperature=80.649 | | Etotal =-32985.369 grad(E)=12.857 E(BOND)=1443.344 E(ANGL)=753.940 | | E(DIHE)=808.822 E(IMPR)=107.632 E(VDW )=2653.446 E(ELEC)=-39294.704 | | E(HARM)=510.450 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=25.672 | | 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)=941.300 E(kin)=247.847 temperature=9.915 | | Etotal =826.676 grad(E)=2.474 E(BOND)=157.058 E(ANGL)=147.074 | | E(DIHE)=6.460 E(IMPR)=10.587 E(VDW )=63.955 E(ELEC)=455.600 | | E(HARM)=207.429 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=1.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-30189.996 E(kin)=2553.240 temperature=102.142 | | Etotal =-32743.236 grad(E)=15.174 E(BOND)=1411.769 E(ANGL)=898.774 | | E(DIHE)=842.651 E(IMPR)=129.133 E(VDW )=2708.416 E(ELEC)=-39327.705 | | E(HARM)=562.014 E(CDIH)=7.421 E(NCS )=0.000 E(NOE )=24.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29858.159 E(kin)=2595.708 temperature=103.841 | | Etotal =-32453.867 grad(E)=14.641 E(BOND)=1549.033 E(ANGL)=884.759 | | E(DIHE)=836.326 E(IMPR)=132.166 E(VDW )=2652.285 E(ELEC)=-39146.927 | | E(HARM)=600.690 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=30.814 | | 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)=215.521 E(kin)=213.657 temperature=8.547 | | Etotal =313.096 grad(E)=1.796 E(BOND)=140.181 E(ANGL)=106.888 | | E(DIHE)=5.762 E(IMPR)=3.453 E(VDW )=36.231 E(ELEC)=223.115 | | E(HARM)=34.041 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=4.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30413.772 E(kin)=2305.846 temperature=92.245 | | Etotal =-32719.618 grad(E)=13.749 E(BOND)=1496.189 E(ANGL)=819.350 | | E(DIHE)=822.574 E(IMPR)=119.899 E(VDW )=2652.865 E(ELEC)=-39220.816 | | E(HARM)=555.570 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=28.243 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=880.314 E(kin)=370.889 temperature=14.837 | | Etotal =679.216 grad(E)=2.338 E(BOND)=157.960 E(ANGL)=144.244 | | E(DIHE)=15.053 E(IMPR)=14.577 E(VDW )=51.979 E(ELEC)=366.245 | | E(HARM)=155.334 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=4.181 | | 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 1161425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-30066.143 E(kin)=2553.795 temperature=102.165 | | Etotal =-32619.937 grad(E)=13.944 E(BOND)=1470.085 E(ANGL)=804.903 | | E(DIHE)=836.861 E(IMPR)=118.723 E(VDW )=2692.438 E(ELEC)=-39164.235 | | E(HARM)=584.778 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=29.692 | | 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)=-30131.423 E(kin)=2479.163 temperature=99.179 | | Etotal =-32610.586 grad(E)=14.234 E(BOND)=1526.845 E(ANGL)=847.846 | | E(DIHE)=839.667 E(IMPR)=118.923 E(VDW )=2701.722 E(ELEC)=-39247.853 | | E(HARM)=566.518 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=28.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.582 E(kin)=149.191 temperature=5.968 | | Etotal =150.772 grad(E)=1.340 E(BOND)=121.076 E(ANGL)=68.138 | | E(DIHE)=1.159 E(IMPR)=4.949 E(VDW )=8.931 E(ELEC)=62.507 | | E(HARM)=15.185 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=2.065 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-30319.656 E(kin)=2363.618 temperature=94.557 | | Etotal =-32683.274 grad(E)=13.911 E(BOND)=1506.407 E(ANGL)=828.848 | | E(DIHE)=828.272 E(IMPR)=119.574 E(VDW )=2669.151 E(ELEC)=-39229.828 | | E(HARM)=559.219 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=28.459 | | 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 150 steps ----------------------- | E(kin)+E(total)=731.697 E(kin)=325.270 temperature=13.012 | | Etotal =563.716 grad(E)=2.073 E(BOND)=147.410 E(ANGL)=124.896 | | E(DIHE)=14.712 E(IMPR)=12.249 E(VDW )=48.562 E(ELEC)=301.477 | | E(HARM)=127.237 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=3.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30185.084 E(kin)=2471.301 temperature=98.864 | | Etotal =-32656.385 grad(E)=14.158 E(BOND)=1492.550 E(ANGL)=840.521 | | E(DIHE)=822.865 E(IMPR)=111.005 E(VDW )=2622.869 E(ELEC)=-39147.872 | | E(HARM)=564.706 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=31.417 | | 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)=-30117.706 E(kin)=2520.189 temperature=100.820 | | Etotal =-32637.895 grad(E)=14.247 E(BOND)=1504.853 E(ANGL)=849.627 | | E(DIHE)=829.766 E(IMPR)=116.503 E(VDW )=2686.314 E(ELEC)=-39242.190 | | E(HARM)=580.210 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=30.461 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.657 E(kin)=100.727 temperature=4.030 | | Etotal =97.807 grad(E)=0.705 E(BOND)=96.512 E(ANGL)=36.466 | | E(DIHE)=4.021 E(IMPR)=3.875 E(VDW )=21.405 E(ELEC)=65.121 | | E(HARM)=9.758 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=2.150 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-30269.168 E(kin)=2402.761 temperature=96.122 | | Etotal =-32671.929 grad(E)=13.995 E(BOND)=1506.019 E(ANGL)=834.043 | | E(DIHE)=828.645 E(IMPR)=118.806 E(VDW )=2673.441 E(ELEC)=-39232.919 | | E(HARM)=564.467 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=28.960 | | 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 200 steps ----------------------- | E(kin)+E(total)=639.813 E(kin)=294.080 temperature=11.765 | | Etotal =491.029 grad(E)=1.835 E(BOND)=136.478 E(ANGL)=110.057 | | E(DIHE)=12.915 E(IMPR)=10.865 E(VDW )=44.028 E(ELEC)=263.164 | | E(HARM)=110.672 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=3.433 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21198 -4.04901 -12.71361 velocity [A/ps] : 0.00283 0.02179 -0.00290 ang. mom. [amu A/ps] : 60099.74051 -6743.33237 5761.35733 kin. ener. [Kcal/mol] : 0.24621 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21198 -4.04901 -12.71361 velocity [A/ps] : 0.01615 0.00712 0.01089 ang. mom. [amu A/ps] : -82149.60236 -19333.36149-214263.57071 kin. ener. [Kcal/mol] : 0.21552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21198 -4.04901 -12.71361 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)=-28221.265 E(kin)=4999.827 temperature=200.018 | | Etotal =-33221.091 grad(E)=13.814 E(BOND)=1492.550 E(ANGL)=840.521 | | E(DIHE)=822.865 E(IMPR)=111.005 E(VDW )=2622.869 E(ELEC)=-39147.872 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=31.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-24559.066 E(kin)=4677.103 temperature=187.108 | | Etotal =-29236.169 grad(E)=22.460 E(BOND)=2514.267 E(ANGL)=1472.482 | | E(DIHE)=846.981 E(IMPR)=143.960 E(VDW )=2594.974 E(ELEC)=-37999.923 | | E(HARM)=1151.584 E(CDIH)=11.841 E(NCS )=0.000 E(NOE )=27.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26038.611 E(kin)=4396.583 temperature=175.885 | | Etotal =-30435.194 grad(E)=19.980 E(BOND)=2140.139 E(ANGL)=1307.805 | | E(DIHE)=834.730 E(IMPR)=126.445 E(VDW )=2678.034 E(ELEC)=-38544.735 | | E(HARM)=977.620 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=36.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1204.641 E(kin)=324.062 temperature=12.964 | | Etotal =1025.751 grad(E)=1.761 E(BOND)=189.357 E(ANGL)=160.102 | | E(DIHE)=8.151 E(IMPR)=12.896 E(VDW )=57.144 E(ELEC)=411.596 | | E(HARM)=381.338 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=5.113 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-25012.891 E(kin)=5038.960 temperature=201.584 | | Etotal =-30051.851 grad(E)=21.957 E(BOND)=2195.438 E(ANGL)=1466.815 | | E(DIHE)=845.625 E(IMPR)=145.858 E(VDW )=2739.186 E(ELEC)=-38568.273 | | E(HARM)=1075.740 E(CDIH)=9.415 E(NCS )=0.000 E(NOE )=38.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24674.286 E(kin)=5086.530 temperature=203.487 | | Etotal =-29760.816 grad(E)=21.540 E(BOND)=2321.685 E(ANGL)=1453.357 | | E(DIHE)=850.007 E(IMPR)=153.094 E(VDW )=2671.154 E(ELEC)=-38357.076 | | E(HARM)=1101.230 E(CDIH)=10.142 E(NCS )=0.000 E(NOE )=35.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.756 E(kin)=177.241 temperature=7.091 | | Etotal =280.307 grad(E)=1.044 E(BOND)=127.553 E(ANGL)=94.374 | | E(DIHE)=3.282 E(IMPR)=7.271 E(VDW )=43.071 E(ELEC)=222.244 | | E(HARM)=29.871 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=2.267 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25356.448 E(kin)=4741.557 temperature=189.686 | | Etotal =-30098.005 grad(E)=20.760 E(BOND)=2230.912 E(ANGL)=1380.581 | | E(DIHE)=842.369 E(IMPR)=139.769 E(VDW )=2674.594 E(ELEC)=-38450.905 | | E(HARM)=1039.425 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=35.819 | | 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)=1099.341 E(kin)=432.691 temperature=17.310 | | Etotal =824.054 grad(E)=1.644 E(BOND)=185.210 E(ANGL)=150.219 | | E(DIHE)=9.847 E(IMPR)=16.945 E(VDW )=50.716 E(ELEC)=343.811 | | E(HARM)=277.444 E(CDIH)=2.410 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 1161055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-24768.574 E(kin)=4920.028 temperature=196.826 | | Etotal =-29688.602 grad(E)=21.698 E(BOND)=2310.974 E(ANGL)=1424.586 | | E(DIHE)=849.808 E(IMPR)=138.694 E(VDW )=2698.683 E(ELEC)=-38254.015 | | E(HARM)=1099.762 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=35.378 | | 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)=-24915.400 E(kin)=4954.429 temperature=198.202 | | Etotal =-29869.829 grad(E)=21.259 E(BOND)=2289.497 E(ANGL)=1434.359 | | E(DIHE)=848.267 E(IMPR)=138.252 E(VDW )=2705.842 E(ELEC)=-38442.863 | | E(HARM)=1108.427 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=37.026 | | 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)=88.624 E(kin)=130.640 temperature=5.226 | | Etotal =159.200 grad(E)=0.885 E(BOND)=122.240 E(ANGL)=75.314 | | E(DIHE)=3.403 E(IMPR)=2.715 E(VDW )=18.297 E(ELEC)=95.263 | | E(HARM)=21.027 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=1.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25209.432 E(kin)=4812.514 temperature=192.525 | | Etotal =-30021.946 grad(E)=20.927 E(BOND)=2250.440 E(ANGL)=1398.507 | | E(DIHE)=844.335 E(IMPR)=139.263 E(VDW )=2685.010 E(ELEC)=-38448.225 | | E(HARM)=1062.426 E(CDIH)=10.076 E(NCS )=0.000 E(NOE )=36.221 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=922.793 E(kin)=374.931 temperature=14.999 | | Etotal =687.552 grad(E)=1.456 E(BOND)=169.151 E(ANGL)=132.580 | | E(DIHE)=8.731 E(IMPR)=13.942 E(VDW )=45.203 E(ELEC)=286.082 | | E(HARM)=229.178 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=3.476 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25010.891 E(kin)=5320.585 temperature=212.850 | | Etotal =-30331.476 grad(E)=19.763 E(BOND)=2095.832 E(ANGL)=1290.649 | | E(DIHE)=835.629 E(IMPR)=134.266 E(VDW )=2718.256 E(ELEC)=-38494.831 | | E(HARM)=1045.883 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=37.710 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24849.736 E(kin)=5049.226 temperature=201.994 | | Etotal =-29898.962 grad(E)=21.295 E(BOND)=2286.910 E(ANGL)=1426.279 | | E(DIHE)=842.741 E(IMPR)=138.374 E(VDW )=2722.394 E(ELEC)=-38462.202 | | E(HARM)=1101.303 E(CDIH)=9.688 E(NCS )=0.000 E(NOE )=35.550 | | 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)=68.888 E(kin)=106.956 temperature=4.279 | | Etotal =140.122 grad(E)=0.686 E(BOND)=91.438 E(ANGL)=62.390 | | E(DIHE)=3.641 E(IMPR)=1.878 E(VDW )=10.528 E(ELEC)=107.858 | | E(HARM)=15.821 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=3.168 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25119.508 E(kin)=4871.692 temperature=194.892 | | Etotal =-29991.200 grad(E)=21.019 E(BOND)=2259.558 E(ANGL)=1405.450 | | E(DIHE)=843.936 E(IMPR)=139.041 E(VDW )=2694.356 E(ELEC)=-38451.719 | | E(HARM)=1072.145 E(CDIH)=9.979 E(NCS )=0.000 E(NOE )=36.053 | | 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 200 steps ----------------------- | E(kin)+E(total)=814.926 E(kin)=344.668 temperature=13.788 | | Etotal =601.906 grad(E)=1.316 E(BOND)=154.268 E(ANGL)=119.586 | | E(DIHE)=7.808 E(IMPR)=12.117 E(VDW )=42.688 E(ELEC)=253.628 | | E(HARM)=199.343 E(CDIH)=2.252 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21102 -4.04800 -12.71390 velocity [A/ps] : -0.01480 -0.01312 -0.02403 ang. mom. [amu A/ps] : 25364.79068 269279.93708 275125.93840 kin. ener. [Kcal/mol] : 0.48539 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21102 -4.04800 -12.71390 velocity [A/ps] : 0.01214 -0.00709 -0.01807 ang. mom. [amu A/ps] : 78884.41024 19593.74389 141311.00327 kin. ener. [Kcal/mol] : 0.26260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21102 -4.04800 -12.71390 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)=-23752.601 E(kin)=7624.758 temperature=305.028 | | Etotal =-31377.359 grad(E)=19.329 E(BOND)=2095.832 E(ANGL)=1290.649 | | E(DIHE)=835.629 E(IMPR)=134.266 E(VDW )=2718.256 E(ELEC)=-38494.831 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=37.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1161051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-19201.252 E(kin)=7211.957 temperature=288.514 | | Etotal =-26413.209 grad(E)=27.308 E(BOND)=3352.251 E(ANGL)=2036.227 | | E(DIHE)=856.876 E(IMPR)=173.418 E(VDW )=2596.399 E(ELEC)=-37181.820 | | E(HARM)=1710.986 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=34.890 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21091.053 E(kin)=6748.794 temperature=269.985 | | Etotal =-27839.846 grad(E)=25.144 E(BOND)=2876.445 E(ANGL)=1864.482 | | E(DIHE)=849.807 E(IMPR)=153.402 E(VDW )=2736.615 E(ELEC)=-37833.295 | | E(HARM)=1458.981 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=41.912 | | 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 50 steps ----------------------- | E(kin)+E(total)=1522.249 E(kin)=399.075 temperature=15.965 | | Etotal =1324.502 grad(E)=1.741 E(BOND)=247.380 E(ANGL)=200.906 | | E(DIHE)=7.627 E(IMPR)=10.950 E(VDW )=113.865 E(ELEC)=488.406 | | E(HARM)=584.786 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=5.272 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-19632.559 E(kin)=7564.164 temperature=302.604 | | Etotal =-27196.724 grad(E)=27.222 E(BOND)=3019.452 E(ANGL)=2111.953 | | E(DIHE)=866.303 E(IMPR)=166.212 E(VDW )=2790.847 E(ELEC)=-37825.967 | | E(HARM)=1605.487 E(CDIH)=15.350 E(NCS )=0.000 E(NOE )=53.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19302.481 E(kin)=7581.729 temperature=303.307 | | Etotal =-26884.210 grad(E)=26.792 E(BOND)=3128.248 E(ANGL)=2052.438 | | E(DIHE)=865.928 E(IMPR)=175.896 E(VDW )=2709.529 E(ELEC)=-37488.846 | | E(HARM)=1619.189 E(CDIH)=14.853 E(NCS )=0.000 E(NOE )=38.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.712 E(kin)=195.217 temperature=7.810 | | Etotal =300.167 grad(E)=0.925 E(BOND)=146.186 E(ANGL)=101.672 | | E(DIHE)=6.098 E(IMPR)=6.417 E(VDW )=59.331 E(ELEC)=206.478 | | E(HARM)=38.012 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=4.883 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20196.767 E(kin)=7165.261 temperature=286.646 | | Etotal =-27362.028 grad(E)=25.968 E(BOND)=3002.347 E(ANGL)=1958.460 | | E(DIHE)=857.867 E(IMPR)=164.649 E(VDW )=2723.072 E(ELEC)=-37661.070 | | E(HARM)=1539.085 E(CDIH)=13.328 E(NCS )=0.000 E(NOE )=40.234 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1406.595 E(kin)=521.661 temperature=20.869 | | Etotal =1072.620 grad(E)=1.619 E(BOND)=239.029 E(ANGL)=184.884 | | E(DIHE)=10.614 E(IMPR)=14.389 E(VDW )=91.794 E(ELEC)=412.612 | | E(HARM)=422.051 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=5.351 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-19504.545 E(kin)=7322.022 temperature=292.917 | | Etotal =-26826.566 grad(E)=26.985 E(BOND)=3187.725 E(ANGL)=2061.405 | | E(DIHE)=866.916 E(IMPR)=159.885 E(VDW )=2821.137 E(ELEC)=-37633.423 | | E(HARM)=1659.205 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=41.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19643.332 E(kin)=7470.226 temperature=298.846 | | Etotal =-27113.558 grad(E)=26.488 E(BOND)=3087.461 E(ANGL)=2001.199 | | E(DIHE)=867.984 E(IMPR)=161.598 E(VDW )=2788.897 E(ELEC)=-37708.914 | | E(HARM)=1632.759 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=43.609 | | 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)=58.464 E(kin)=143.686 temperature=5.748 | | Etotal =164.671 grad(E)=0.781 E(BOND)=128.993 E(ANGL)=78.997 | | E(DIHE)=2.327 E(IMPR)=1.759 E(VDW )=18.842 E(ELEC)=94.437 | | E(HARM)=22.602 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=5.994 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20012.289 E(kin)=7266.916 temperature=290.713 | | Etotal =-27279.205 grad(E)=26.141 E(BOND)=3030.718 E(ANGL)=1972.706 | | E(DIHE)=861.240 E(IMPR)=163.632 E(VDW )=2745.014 E(ELEC)=-37677.018 | | E(HARM)=1570.310 E(CDIH)=12.835 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1178.224 E(kin)=457.132 temperature=18.288 | | Etotal =888.688 grad(E)=1.418 E(BOND)=212.712 E(ANGL)=158.979 | | E(DIHE)=9.982 E(IMPR)=11.879 E(VDW )=81.845 E(ELEC)=342.024 | | E(HARM)=347.666 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=5.796 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19655.550 E(kin)=7975.054 temperature=319.042 | | Etotal =-27630.603 grad(E)=25.000 E(BOND)=2808.675 E(ANGL)=1857.152 | | E(DIHE)=850.241 E(IMPR)=157.994 E(VDW )=2748.779 E(ELEC)=-37673.770 | | E(HARM)=1570.247 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=39.372 | | 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)=-19517.566 E(kin)=7539.307 temperature=301.610 | | Etotal =-27056.873 grad(E)=26.525 E(BOND)=3090.644 E(ANGL)=2017.941 | | E(DIHE)=860.132 E(IMPR)=162.370 E(VDW )=2802.302 E(ELEC)=-37702.599 | | E(HARM)=1654.758 E(CDIH)=12.319 E(NCS )=0.000 E(NOE )=45.261 | | 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)=49.588 E(kin)=130.730 temperature=5.230 | | Etotal =154.397 grad(E)=0.657 E(BOND)=140.837 E(ANGL)=73.021 | | E(DIHE)=7.015 E(IMPR)=4.952 E(VDW )=22.999 E(ELEC)=95.345 | | E(HARM)=26.683 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=5.465 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19888.608 E(kin)=7335.014 temperature=293.437 | | Etotal =-27223.622 grad(E)=26.237 E(BOND)=3045.700 E(ANGL)=1984.015 | | E(DIHE)=860.963 E(IMPR)=163.316 E(VDW )=2759.336 E(ELEC)=-37683.413 | | E(HARM)=1591.422 E(CDIH)=12.706 E(NCS )=0.000 E(NOE )=42.334 | | 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 200 steps ----------------------- | E(kin)+E(total)=1042.911 E(kin)=418.224 temperature=16.731 | | Etotal =779.457 grad(E)=1.282 E(BOND)=198.914 E(ANGL)=143.779 | | E(DIHE)=9.342 E(IMPR)=10.596 E(VDW )=75.971 E(ELEC)=300.218 | | E(HARM)=303.593 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=5.960 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21251 -4.05034 -12.71255 velocity [A/ps] : 0.01257 0.01415 0.01926 ang. mom. [amu A/ps] : -56339.60061-344326.16796-107444.15716 kin. ener. [Kcal/mol] : 0.36541 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21251 -4.05034 -12.71255 velocity [A/ps] : 0.01891 -0.02155 0.01298 ang. mom. [amu A/ps] : 244057.29754-438035.34156 418309.82328 kin. ener. [Kcal/mol] : 0.49630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21251 -4.05034 -12.71255 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)=-19153.629 E(kin)=10047.221 temperature=401.939 | | Etotal =-29200.850 grad(E)=24.515 E(BOND)=2808.675 E(ANGL)=1857.152 | | E(DIHE)=850.241 E(IMPR)=157.994 E(VDW )=2748.779 E(ELEC)=-37673.770 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=39.372 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1159501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13776.784 E(kin)=9670.190 temperature=386.856 | | Etotal =-23446.975 grad(E)=31.632 E(BOND)=4117.618 E(ANGL)=2700.909 | | E(DIHE)=893.201 E(IMPR)=195.437 E(VDW )=2517.241 E(ELEC)=-36354.735 | | E(HARM)=2420.868 E(CDIH)=17.710 E(NCS )=0.000 E(NOE )=44.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16089.841 E(kin)=9110.521 temperature=364.466 | | Etotal =-25200.363 grad(E)=29.414 E(BOND)=3577.730 E(ANGL)=2418.266 | | E(DIHE)=865.715 E(IMPR)=166.931 E(VDW )=2723.705 E(ELEC)=-36981.966 | | E(HARM)=1965.108 E(CDIH)=16.815 E(NCS )=0.000 E(NOE )=47.334 | | 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)=1799.512 E(kin)=424.336 temperature=16.976 | | Etotal =1602.222 grad(E)=1.626 E(BOND)=262.489 E(ANGL)=216.200 | | E(DIHE)=11.002 E(IMPR)=15.197 E(VDW )=170.600 E(ELEC)=575.561 | | E(HARM)=816.147 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=6.359 | | 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 1158609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14140.029 E(kin)=10084.520 temperature=403.431 | | Etotal =-24224.550 grad(E)=31.597 E(BOND)=3852.184 E(ANGL)=2752.617 | | E(DIHE)=887.171 E(IMPR)=196.727 E(VDW )=2862.603 E(ELEC)=-36942.340 | | E(HARM)=2104.341 E(CDIH)=14.622 E(NCS )=0.000 E(NOE )=47.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13826.797 E(kin)=10071.929 temperature=402.928 | | Etotal =-23898.727 grad(E)=31.220 E(BOND)=3912.061 E(ANGL)=2650.118 | | E(DIHE)=887.074 E(IMPR)=191.787 E(VDW )=2683.330 E(ELEC)=-36467.459 | | E(HARM)=2180.257 E(CDIH)=16.388 E(NCS )=0.000 E(NOE )=47.717 | | 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)=169.767 E(kin)=169.843 temperature=6.795 | | Etotal =267.127 grad(E)=0.762 E(BOND)=206.979 E(ANGL)=98.243 | | E(DIHE)=4.524 E(IMPR)=3.339 E(VDW )=96.669 E(ELEC)=287.838 | | E(HARM)=69.137 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=6.191 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14958.319 E(kin)=9591.225 temperature=383.697 | | Etotal =-24549.545 grad(E)=30.317 E(BOND)=3744.895 E(ANGL)=2534.192 | | E(DIHE)=876.395 E(IMPR)=179.359 E(VDW )=2703.517 E(ELEC)=-36724.712 | | E(HARM)=2072.682 E(CDIH)=16.602 E(NCS )=0.000 E(NOE )=47.526 | | 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 100 steps ----------------------- | E(kin)+E(total)=1707.007 E(kin)=579.250 temperature=23.173 | | Etotal =1320.151 grad(E)=1.558 E(BOND)=289.508 E(ANGL)=204.049 | | E(DIHE)=13.595 E(IMPR)=16.598 E(VDW )=140.115 E(ELEC)=522.723 | | E(HARM)=589.076 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=6.278 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14216.394 E(kin)=9896.235 temperature=395.899 | | Etotal =-24112.629 grad(E)=31.221 E(BOND)=3746.801 E(ANGL)=2643.656 | | E(DIHE)=870.647 E(IMPR)=178.873 E(VDW )=2801.191 E(ELEC)=-36579.119 | | E(HARM)=2158.758 E(CDIH)=21.061 E(NCS )=0.000 E(NOE )=45.504 | | 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)=-14268.610 E(kin)=10004.954 temperature=400.248 | | Etotal =-24273.564 grad(E)=30.862 E(BOND)=3827.344 E(ANGL)=2578.283 | | E(DIHE)=878.526 E(IMPR)=184.705 E(VDW )=2843.032 E(ELEC)=-36816.867 | | E(HARM)=2166.069 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=46.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.689 E(kin)=160.582 temperature=6.424 | | Etotal =163.620 grad(E)=0.702 E(BOND)=178.716 E(ANGL)=83.519 | | E(DIHE)=5.192 E(IMPR)=9.207 E(VDW )=35.678 E(ELEC)=135.522 | | E(HARM)=56.661 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=3.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14728.416 E(kin)=9729.135 temperature=389.214 | | Etotal =-24457.551 grad(E)=30.499 E(BOND)=3772.378 E(ANGL)=2548.889 | | E(DIHE)=877.105 E(IMPR)=181.141 E(VDW )=2750.022 E(ELEC)=-36755.430 | | E(HARM)=2103.811 E(CDIH)=17.216 E(NCS )=0.000 E(NOE )=47.317 | | 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)=1431.688 E(kin)=519.923 temperature=20.800 | | Etotal =1089.824 grad(E)=1.359 E(BOND)=260.832 E(ANGL)=174.684 | | E(DIHE)=11.541 E(IMPR)=14.774 E(VDW )=133.559 E(ELEC)=436.084 | | E(HARM)=484.096 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=5.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14317.327 E(kin)=10314.327 temperature=412.625 | | Etotal =-24631.653 grad(E)=29.744 E(BOND)=3654.448 E(ANGL)=2396.189 | | E(DIHE)=855.761 E(IMPR)=184.569 E(VDW )=2791.503 E(ELEC)=-36660.980 | | E(HARM)=2079.128 E(CDIH)=20.900 E(NCS )=0.000 E(NOE )=46.830 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14244.466 E(kin)=10024.066 temperature=401.013 | | Etotal =-24268.532 grad(E)=30.880 E(BOND)=3829.132 E(ANGL)=2567.091 | | E(DIHE)=865.469 E(IMPR)=180.752 E(VDW )=2778.440 E(ELEC)=-36711.548 | | E(HARM)=2151.647 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=52.630 | | 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)=39.952 E(kin)=132.816 temperature=5.313 | | Etotal =139.450 grad(E)=0.625 E(BOND)=183.236 E(ANGL)=71.827 | | E(DIHE)=4.126 E(IMPR)=3.882 E(VDW )=13.650 E(ELEC)=131.566 | | E(HARM)=33.077 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=5.323 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14607.429 E(kin)=9802.868 temperature=392.164 | | Etotal =-24410.296 grad(E)=30.594 E(BOND)=3786.567 E(ANGL)=2553.440 | | E(DIHE)=874.196 E(IMPR)=181.044 E(VDW )=2757.127 E(ELEC)=-36744.460 | | E(HARM)=2115.770 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=48.645 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1257.621 E(kin)=472.715 temperature=18.911 | | Etotal =949.920 grad(E)=1.229 E(BOND)=244.996 E(ANGL)=155.685 | | E(DIHE)=11.382 E(IMPR)=12.942 E(VDW )=116.518 E(ELEC)=383.817 | | E(HARM)=420.076 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=5.949 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21007 -4.05078 -12.71554 velocity [A/ps] : 0.00054 -0.03552 -0.00257 ang. mom. [amu A/ps] : 134749.48341 -80604.97585 170169.81009 kin. ener. [Kcal/mol] : 0.63578 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3277 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21007 -4.05078 -12.71554 velocity [A/ps] : 0.00789 -0.02839 0.00094 ang. mom. [amu A/ps] : 188819.04847 882197.30264-197344.66201 kin. ener. [Kcal/mol] : 0.43559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21007 -4.05078 -12.71554 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)=-14183.194 E(kin)=12527.587 temperature=501.166 | | Etotal =-26710.781 grad(E)=29.178 E(BOND)=3654.448 E(ANGL)=2396.189 | | E(DIHE)=855.761 E(IMPR)=184.569 E(VDW )=2791.503 E(ELEC)=-36660.980 | | E(HARM)=0.000 E(CDIH)=20.900 E(NCS )=0.000 E(NOE )=46.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1158584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8279.162 E(kin)=12088.596 temperature=483.604 | | Etotal =-20367.757 grad(E)=35.729 E(BOND)=4870.198 E(ANGL)=3320.456 | | E(DIHE)=889.663 E(IMPR)=220.500 E(VDW )=2383.864 E(ELEC)=-35131.835 | | E(HARM)=3003.164 E(CDIH)=28.635 E(NCS )=0.000 E(NOE )=47.597 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10890.288 E(kin)=11521.833 temperature=460.931 | | Etotal =-22412.122 grad(E)=33.517 E(BOND)=4287.330 E(ANGL)=3004.025 | | E(DIHE)=875.307 E(IMPR)=205.879 E(VDW )=2620.543 E(ELEC)=-35815.449 | | E(HARM)=2341.925 E(CDIH)=20.228 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)=1989.061 E(kin)=445.827 temperature=17.835 | | Etotal =1810.779 grad(E)=1.610 E(BOND)=266.527 E(ANGL)=243.600 | | E(DIHE)=8.819 E(IMPR)=12.645 E(VDW )=203.831 E(ELEC)=567.442 | | E(HARM)=1003.605 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=3.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1157615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8724.038 E(kin)=12601.169 temperature=504.110 | | Etotal =-21325.207 grad(E)=35.631 E(BOND)=4596.140 E(ANGL)=3374.383 | | E(DIHE)=902.263 E(IMPR)=218.264 E(VDW )=2778.883 E(ELEC)=-35846.758 | | E(HARM)=2575.765 E(CDIH)=17.864 E(NCS )=0.000 E(NOE )=57.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8301.994 E(kin)=12587.724 temperature=503.572 | | Etotal =-20889.717 grad(E)=35.326 E(BOND)=4655.609 E(ANGL)=3270.269 | | E(DIHE)=903.404 E(IMPR)=216.099 E(VDW )=2606.400 E(ELEC)=-35337.542 | | E(HARM)=2721.957 E(CDIH)=19.024 E(NCS )=0.000 E(NOE )=55.063 | | 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 50 steps ----------------------- | E(kin)+E(total)=203.606 E(kin)=187.161 temperature=7.487 | | Etotal =321.406 grad(E)=0.691 E(BOND)=136.549 E(ANGL)=106.026 | | E(DIHE)=5.496 E(IMPR)=7.828 E(VDW )=125.311 E(ELEC)=264.937 | | E(HARM)=126.424 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=3.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9596.141 E(kin)=12054.778 temperature=482.251 | | Etotal =-21650.919 grad(E)=34.421 E(BOND)=4471.470 E(ANGL)=3137.147 | | E(DIHE)=889.356 E(IMPR)=210.989 E(VDW )=2613.472 E(ELEC)=-35576.496 | | E(HARM)=2531.941 E(CDIH)=19.626 E(NCS )=0.000 E(NOE )=51.577 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1916.697 E(kin)=633.187 temperature=25.331 | | Etotal =1506.831 grad(E)=1.534 E(BOND)=280.621 E(ANGL)=230.245 | | E(DIHE)=15.854 E(IMPR)=11.692 E(VDW )=169.337 E(ELEC)=503.179 | | E(HARM)=740.074 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=5.005 | | 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 1157594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8595.538 E(kin)=12410.746 temperature=496.492 | | Etotal =-21006.284 grad(E)=35.192 E(BOND)=4539.991 E(ANGL)=3316.400 | | E(DIHE)=893.460 E(IMPR)=219.773 E(VDW )=2773.641 E(ELEC)=-35589.059 | | E(HARM)=2763.859 E(CDIH)=18.438 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8738.418 E(kin)=12468.666 temperature=498.809 | | Etotal =-21207.085 grad(E)=35.034 E(BOND)=4582.244 E(ANGL)=3217.121 | | E(DIHE)=893.487 E(IMPR)=217.392 E(VDW )=2749.346 E(ELEC)=-35600.450 | | E(HARM)=2663.894 E(CDIH)=17.057 E(NCS )=0.000 E(NOE )=52.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.992 E(kin)=136.837 temperature=5.474 | | Etotal =161.594 grad(E)=0.535 E(BOND)=113.683 E(ANGL)=92.720 | | E(DIHE)=2.726 E(IMPR)=7.091 E(VDW )=59.086 E(ELEC)=120.546 | | E(HARM)=62.459 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=3.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9310.234 E(kin)=12192.741 temperature=487.771 | | Etotal =-21502.975 grad(E)=34.626 E(BOND)=4508.394 E(ANGL)=3163.805 | | E(DIHE)=890.733 E(IMPR)=213.123 E(VDW )=2658.763 E(ELEC)=-35584.481 | | E(HARM)=2575.925 E(CDIH)=18.770 E(NCS )=0.000 E(NOE )=51.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1616.856 E(kin)=558.205 temperature=22.331 | | Etotal =1251.468 grad(E)=1.322 E(BOND)=243.995 E(ANGL)=199.070 | | E(DIHE)=13.185 E(IMPR)=10.817 E(VDW )=156.150 E(ELEC)=416.850 | | E(HARM)=608.530 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=4.701 | | 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 1159067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8947.808 E(kin)=12920.436 temperature=516.882 | | Etotal =-21868.245 grad(E)=33.627 E(BOND)=4369.421 E(ANGL)=3090.502 | | E(DIHE)=881.145 E(IMPR)=223.272 E(VDW )=2709.816 E(ELEC)=-35744.427 | | E(HARM)=2515.028 E(CDIH)=18.868 E(NCS )=0.000 E(NOE )=68.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8680.294 E(kin)=12568.173 temperature=502.790 | | Etotal =-21248.467 grad(E)=35.084 E(BOND)=4584.294 E(ANGL)=3224.626 | | E(DIHE)=886.382 E(IMPR)=219.421 E(VDW )=2729.150 E(ELEC)=-35672.233 | | E(HARM)=2696.413 E(CDIH)=25.135 E(NCS )=0.000 E(NOE )=58.345 | | 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 50 steps ----------------------- | E(kin)+E(total)=116.389 E(kin)=144.704 temperature=5.789 | | Etotal =215.057 grad(E)=0.630 E(BOND)=129.748 E(ANGL)=81.455 | | E(DIHE)=3.648 E(IMPR)=4.982 E(VDW )=17.193 E(ELEC)=90.142 | | E(HARM)=64.520 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=7.053 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9152.749 E(kin)=12286.599 temperature=491.525 | | Etotal =-21439.348 grad(E)=34.740 E(BOND)=4527.369 E(ANGL)=3179.010 | | E(DIHE)=889.645 E(IMPR)=214.698 E(VDW )=2676.360 E(ELEC)=-35606.419 | | E(HARM)=2606.047 E(CDIH)=20.361 E(NCS )=0.000 E(NOE )=53.581 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1427.746 E(kin)=515.129 temperature=20.608 | | Etotal =1094.686 grad(E)=1.204 E(BOND)=223.470 E(ANGL)=179.092 | | E(DIHE)=11.716 E(IMPR)=10.070 E(VDW )=138.889 E(ELEC)=365.785 | | E(HARM)=530.561 E(CDIH)=6.646 E(NCS )=0.000 E(NOE )=6.048 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.02159 -0.02346 -0.01623 ang. mom. [amu A/ps] : 104847.71102 229339.58654 32606.16308 kin. ener. [Kcal/mol] : 0.64133 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: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8386 SELRPN: 0 atoms have been selected out of 8386 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.00872 0.01064 -0.00603 ang. mom. [amu A/ps] : 61618.00170 53039.59066 66719.59284 kin. ener. [Kcal/mol] : 0.11304 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 1158398 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)=-10045.835 E(kin)=12575.148 temperature=503.069 | | Etotal =-22620.983 grad(E)=33.164 E(BOND)=4369.421 E(ANGL)=3090.502 | | E(DIHE)=2643.434 E(IMPR)=223.272 E(VDW )=2709.816 E(ELEC)=-35744.427 | | E(HARM)=0.000 E(CDIH)=18.868 E(NCS )=0.000 E(NOE )=68.131 | | 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 1157873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8157.625 E(kin)=12233.945 temperature=489.419 | | Etotal =-20391.570 grad(E)=34.717 E(BOND)=4698.114 E(ANGL)=3405.562 | | E(DIHE)=2490.537 E(IMPR)=246.354 E(VDW )=2019.697 E(ELEC)=-33336.133 | | E(HARM)=0.000 E(CDIH)=23.575 E(NCS )=0.000 E(NOE )=60.724 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9143.979 E(kin)=12258.548 temperature=490.403 | | Etotal =-21402.526 grad(E)=34.002 E(BOND)=4495.790 E(ANGL)=3313.934 | | E(DIHE)=2527.915 E(IMPR)=232.549 E(VDW )=2535.010 E(ELEC)=-34591.519 | | E(HARM)=0.000 E(CDIH)=23.391 E(NCS )=0.000 E(NOE )=60.404 | | 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)=661.280 E(kin)=146.749 temperature=5.871 | | Etotal =685.011 grad(E)=0.496 E(BOND)=111.431 E(ANGL)=117.116 | | E(DIHE)=32.259 E(IMPR)=13.597 E(VDW )=298.620 E(ELEC)=794.890 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=6.772 | | 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 1151346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6909.267 E(kin)=12431.878 temperature=497.337 | | Etotal =-19341.145 grad(E)=35.693 E(BOND)=4632.012 E(ANGL)=3724.330 | | E(DIHE)=2534.811 E(IMPR)=290.535 E(VDW )=1054.997 E(ELEC)=-31675.100 | | E(HARM)=0.000 E(CDIH)=18.049 E(NCS )=0.000 E(NOE )=79.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7459.245 E(kin)=12352.780 temperature=494.173 | | Etotal =-19812.025 grad(E)=35.073 E(BOND)=4634.112 E(ANGL)=3600.841 | | E(DIHE)=2512.282 E(IMPR)=275.163 E(VDW )=1483.299 E(ELEC)=-32400.146 | | E(HARM)=0.000 E(CDIH)=22.764 E(NCS )=0.000 E(NOE )=59.659 | | 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)=335.014 E(kin)=106.110 temperature=4.245 | | Etotal =323.519 grad(E)=0.394 E(BOND)=87.067 E(ANGL)=96.501 | | E(DIHE)=17.094 E(IMPR)=13.232 E(VDW )=262.418 E(ELEC)=447.353 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=9.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8301.612 E(kin)=12305.664 temperature=492.288 | | Etotal =-20607.276 grad(E)=34.538 E(BOND)=4564.951 E(ANGL)=3457.388 | | E(DIHE)=2520.099 E(IMPR)=253.856 E(VDW )=2009.154 E(ELEC)=-33495.833 | | E(HARM)=0.000 E(CDIH)=23.078 E(NCS )=0.000 E(NOE )=60.032 | | 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 100 steps ----------------------- | E(kin)+E(total)=992.142 E(kin)=136.445 temperature=5.458 | | Etotal =958.841 grad(E)=0.698 E(BOND)=121.581 E(ANGL)=179.146 | | E(DIHE)=26.973 E(IMPR)=25.179 E(VDW )=596.274 E(ELEC)=1271.423 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=8.413 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1139155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6453.148 E(kin)=12426.714 temperature=497.131 | | Etotal =-18879.862 grad(E)=36.329 E(BOND)=4779.922 E(ANGL)=3779.815 | | E(DIHE)=2525.523 E(IMPR)=304.336 E(VDW )=968.028 E(ELEC)=-31346.538 | | E(HARM)=0.000 E(CDIH)=30.669 E(NCS )=0.000 E(NOE )=78.383 | | 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)=-6642.841 E(kin)=12446.289 temperature=497.914 | | Etotal =-19089.129 grad(E)=35.592 E(BOND)=4693.676 E(ANGL)=3766.392 | | E(DIHE)=2539.078 E(IMPR)=302.827 E(VDW )=1029.195 E(ELEC)=-31519.949 | | E(HARM)=0.000 E(CDIH)=27.158 E(NCS )=0.000 E(NOE )=72.493 | | 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 50 steps ----------------------- | E(kin)+E(total)=130.841 E(kin)=95.945 temperature=3.838 | | Etotal =145.713 grad(E)=0.440 E(BOND)=76.238 E(ANGL)=81.170 | | E(DIHE)=12.844 E(IMPR)=5.235 E(VDW )=34.125 E(ELEC)=111.020 | | E(HARM)=0.000 E(CDIH)=8.684 E(NCS )=0.000 E(NOE )=9.473 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7748.688 E(kin)=12352.539 temperature=494.163 | | Etotal =-20101.227 grad(E)=34.889 E(BOND)=4607.860 E(ANGL)=3560.389 | | E(DIHE)=2526.425 E(IMPR)=270.180 E(VDW )=1682.501 E(ELEC)=-32837.205 | | E(HARM)=0.000 E(CDIH)=24.438 E(NCS )=0.000 E(NOE )=64.185 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1128.444 E(kin)=140.977 temperature=5.640 | | Etotal =1064.033 grad(E)=0.798 E(BOND)=124.396 E(ANGL)=211.684 | | E(DIHE)=24.901 E(IMPR)=31.060 E(VDW )=671.432 E(ELEC)=1396.197 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=10.565 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1123880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6356.813 E(kin)=12529.184 temperature=501.230 | | Etotal =-18885.997 grad(E)=35.937 E(BOND)=4706.328 E(ANGL)=3725.458 | | E(DIHE)=2536.671 E(IMPR)=303.083 E(VDW )=717.305 E(ELEC)=-30966.007 | | E(HARM)=0.000 E(CDIH)=30.456 E(NCS )=0.000 E(NOE )=60.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6395.895 E(kin)=12488.861 temperature=499.617 | | Etotal =-18884.756 grad(E)=35.762 E(BOND)=4713.744 E(ANGL)=3768.722 | | E(DIHE)=2521.117 E(IMPR)=310.083 E(VDW )=881.006 E(ELEC)=-31170.915 | | E(HARM)=0.000 E(CDIH)=25.538 E(NCS )=0.000 E(NOE )=65.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.716 E(kin)=94.763 temperature=3.791 | | Etotal =117.077 grad(E)=0.476 E(BOND)=70.999 E(ANGL)=71.079 | | E(DIHE)=10.775 E(IMPR)=6.905 E(VDW )=73.074 E(ELEC)=115.006 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=9.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7410.490 E(kin)=12386.619 temperature=495.527 | | Etotal =-19797.109 grad(E)=35.107 E(BOND)=4634.331 E(ANGL)=3612.472 | | E(DIHE)=2525.098 E(IMPR)=280.156 E(VDW )=1482.127 E(ELEC)=-32420.632 | | E(HARM)=0.000 E(CDIH)=24.713 E(NCS )=0.000 E(NOE )=64.626 | | 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 200 steps ----------------------- | E(kin)+E(total)=1139.923 E(kin)=143.650 temperature=5.747 | | Etotal =1063.021 grad(E)=0.823 E(BOND)=122.344 E(ANGL)=207.385 | | E(DIHE)=22.346 E(IMPR)=32.156 E(VDW )=678.159 E(ELEC)=1409.230 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=10.377 | | 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 1112241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-6135.131 E(kin)=12570.912 temperature=502.899 | | Etotal =-18706.043 grad(E)=35.440 E(BOND)=4565.828 E(ANGL)=3728.766 | | E(DIHE)=2522.965 E(IMPR)=299.345 E(VDW )=853.968 E(ELEC)=-30766.863 | | E(HARM)=0.000 E(CDIH)=21.115 E(NCS )=0.000 E(NOE )=68.834 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6242.962 E(kin)=12469.349 temperature=498.836 | | Etotal =-18712.312 grad(E)=35.860 E(BOND)=4735.898 E(ANGL)=3787.005 | | E(DIHE)=2521.171 E(IMPR)=297.478 E(VDW )=800.709 E(ELEC)=-30952.315 | | E(HARM)=0.000 E(CDIH)=27.093 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)=75.434 E(kin)=91.932 temperature=3.678 | | Etotal =116.798 grad(E)=0.503 E(BOND)=85.142 E(ANGL)=74.179 | | E(DIHE)=14.312 E(IMPR)=3.384 E(VDW )=47.113 E(ELEC)=79.295 | | E(HARM)=0.000 E(CDIH)=6.323 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-7176.984 E(kin)=12403.165 temperature=496.189 | | Etotal =-19580.150 grad(E)=35.258 E(BOND)=4654.644 E(ANGL)=3647.379 | | E(DIHE)=2524.313 E(IMPR)=283.620 E(VDW )=1345.844 E(ELEC)=-32126.969 | | E(HARM)=0.000 E(CDIH)=25.189 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 250 steps ----------------------- | E(kin)+E(total)=1121.952 E(kin)=138.901 temperature=5.557 | | Etotal =1046.434 grad(E)=0.826 E(BOND)=122.780 E(ANGL)=200.951 | | E(DIHE)=21.045 E(IMPR)=29.623 E(VDW )=665.324 E(ELEC)=1391.026 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=9.720 | | 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 1103664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-6004.714 E(kin)=12599.304 temperature=504.035 | | Etotal =-18604.018 grad(E)=35.400 E(BOND)=4827.716 E(ANGL)=3673.761 | | E(DIHE)=2522.518 E(IMPR)=300.001 E(VDW )=904.537 E(ELEC)=-30932.893 | | E(HARM)=0.000 E(CDIH)=28.333 E(NCS )=0.000 E(NOE )=72.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5984.686 E(kin)=12482.164 temperature=499.349 | | Etotal =-18466.851 grad(E)=36.070 E(BOND)=4762.939 E(ANGL)=3825.509 | | E(DIHE)=2513.024 E(IMPR)=299.834 E(VDW )=880.344 E(ELEC)=-30847.947 | | E(HARM)=0.000 E(CDIH)=23.898 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.467 E(kin)=96.886 temperature=3.876 | | Etotal =94.624 grad(E)=0.471 E(BOND)=80.606 E(ANGL)=75.489 | | E(DIHE)=11.524 E(IMPR)=7.827 E(VDW )=33.984 E(ELEC)=73.420 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=2.576 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-6978.268 E(kin)=12416.332 temperature=496.715 | | Etotal =-19394.600 grad(E)=35.393 E(BOND)=4672.693 E(ANGL)=3677.067 | | E(DIHE)=2522.431 E(IMPR)=286.323 E(VDW )=1268.260 E(ELEC)=-31913.799 | | E(HARM)=0.000 E(CDIH)=24.974 E(NCS )=0.000 E(NOE )=67.450 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=1116.600 E(kin)=136.049 temperature=5.443 | | Etotal =1042.188 grad(E)=0.835 E(BOND)=123.589 E(ANGL)=197.504 | | E(DIHE)=20.222 E(IMPR)=27.892 E(VDW )=631.798 E(ELEC)=1356.675 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=9.641 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1097289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-5936.677 E(kin)=12571.963 temperature=502.941 | | Etotal =-18508.639 grad(E)=35.692 E(BOND)=4771.694 E(ANGL)=3745.995 | | E(DIHE)=2529.333 E(IMPR)=303.339 E(VDW )=891.929 E(ELEC)=-30861.790 | | E(HARM)=0.000 E(CDIH)=27.690 E(NCS )=0.000 E(NOE )=83.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5970.786 E(kin)=12490.978 temperature=499.702 | | Etotal =-18461.764 grad(E)=36.021 E(BOND)=4763.005 E(ANGL)=3824.687 | | E(DIHE)=2511.368 E(IMPR)=297.323 E(VDW )=896.226 E(ELEC)=-30854.616 | | E(HARM)=0.000 E(CDIH)=27.659 E(NCS )=0.000 E(NOE )=72.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.127 E(kin)=79.284 temperature=3.172 | | Etotal =91.616 grad(E)=0.391 E(BOND)=78.966 E(ANGL)=68.880 | | E(DIHE)=10.385 E(IMPR)=9.497 E(VDW )=32.669 E(ELEC)=60.666 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=4.724 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-6834.342 E(kin)=12426.996 temperature=497.142 | | Etotal =-19261.338 grad(E)=35.483 E(BOND)=4685.595 E(ANGL)=3698.156 | | E(DIHE)=2520.851 E(IMPR)=287.894 E(VDW )=1215.113 E(ELEC)=-31762.487 | | E(HARM)=0.000 E(CDIH)=25.357 E(NCS )=0.000 E(NOE )=68.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=1092.348 E(kin)=132.081 temperature=5.284 | | Etotal =1019.188 grad(E)=0.817 E(BOND)=122.400 E(ANGL)=191.785 | | E(DIHE)=19.517 E(IMPR)=26.354 E(VDW )=599.371 E(ELEC)=1309.781 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=9.279 | | 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 1090879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-5918.380 E(kin)=12466.131 temperature=498.708 | | Etotal =-18384.511 grad(E)=36.223 E(BOND)=4860.377 E(ANGL)=3816.683 | | E(DIHE)=2463.395 E(IMPR)=335.176 E(VDW )=936.361 E(ELEC)=-30911.162 | | E(HARM)=0.000 E(CDIH)=29.381 E(NCS )=0.000 E(NOE )=85.277 | | 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)=-5927.771 E(kin)=12495.448 temperature=499.880 | | Etotal =-18423.218 grad(E)=36.042 E(BOND)=4741.100 E(ANGL)=3820.030 | | E(DIHE)=2496.970 E(IMPR)=321.074 E(VDW )=964.428 E(ELEC)=-30873.642 | | E(HARM)=0.000 E(CDIH)=29.992 E(NCS )=0.000 E(NOE )=76.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.296 E(kin)=47.837 temperature=1.914 | | Etotal =50.160 grad(E)=0.228 E(BOND)=53.940 E(ANGL)=42.743 | | E(DIHE)=14.332 E(IMPR)=7.547 E(VDW )=36.929 E(ELEC)=54.012 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=7.357 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-6721.021 E(kin)=12435.552 temperature=497.484 | | Etotal =-19156.573 grad(E)=35.553 E(BOND)=4692.533 E(ANGL)=3713.390 | | E(DIHE)=2517.866 E(IMPR)=292.042 E(VDW )=1183.777 E(ELEC)=-31651.381 | | E(HARM)=0.000 E(CDIH)=25.937 E(NCS )=0.000 E(NOE )=69.264 | | 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 400 steps ----------------------- | E(kin)+E(total)=1064.888 E(kin)=126.741 temperature=5.070 | | Etotal =992.998 grad(E)=0.791 E(BOND)=117.514 E(ANGL)=184.490 | | E(DIHE)=20.527 E(IMPR)=27.115 E(VDW )=566.907 E(ELEC)=1260.104 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=9.501 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-5971.976 E(kin)=12546.373 temperature=501.918 | | Etotal =-18518.349 grad(E)=35.921 E(BOND)=4793.890 E(ANGL)=3735.962 | | E(DIHE)=2511.910 E(IMPR)=310.041 E(VDW )=874.242 E(ELEC)=-30846.315 | | E(HARM)=0.000 E(CDIH)=22.618 E(NCS )=0.000 E(NOE )=79.302 | | 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)=-5915.596 E(kin)=12507.055 temperature=500.345 | | Etotal =-18422.651 grad(E)=36.036 E(BOND)=4749.928 E(ANGL)=3780.840 | | E(DIHE)=2497.252 E(IMPR)=318.365 E(VDW )=929.387 E(ELEC)=-30803.837 | | E(HARM)=0.000 E(CDIH)=26.433 E(NCS )=0.000 E(NOE )=78.982 | | 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)=25.085 E(kin)=50.114 temperature=2.005 | | Etotal =58.872 grad(E)=0.196 E(BOND)=55.643 E(ANGL)=37.719 | | E(DIHE)=12.397 E(IMPR)=8.194 E(VDW )=25.857 E(ELEC)=50.219 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=5.641 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-6631.529 E(kin)=12443.497 temperature=497.802 | | Etotal =-19075.026 grad(E)=35.606 E(BOND)=4698.910 E(ANGL)=3720.884 | | E(DIHE)=2515.575 E(IMPR)=294.966 E(VDW )=1155.512 E(ELEC)=-31557.210 | | E(HARM)=0.000 E(CDIH)=25.992 E(NCS )=0.000 E(NOE )=70.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=1035.436 E(kin)=122.729 temperature=4.910 | | Etotal =964.401 grad(E)=0.764 E(BOND)=113.774 E(ANGL)=175.677 | | E(DIHE)=20.822 E(IMPR)=27.008 E(VDW )=540.500 E(ELEC)=1217.645 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=9.649 | | 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 1084871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-5830.366 E(kin)=12377.722 temperature=495.171 | | Etotal =-18208.088 grad(E)=36.287 E(BOND)=4784.590 E(ANGL)=3828.302 | | E(DIHE)=2486.493 E(IMPR)=320.200 E(VDW )=936.688 E(ELEC)=-30671.736 | | E(HARM)=0.000 E(CDIH)=32.631 E(NCS )=0.000 E(NOE )=74.745 | | 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)=-5927.902 E(kin)=12478.043 temperature=499.184 | | Etotal =-18405.946 grad(E)=35.961 E(BOND)=4738.468 E(ANGL)=3799.379 | | E(DIHE)=2506.390 E(IMPR)=310.095 E(VDW )=918.457 E(ELEC)=-30785.323 | | E(HARM)=0.000 E(CDIH)=29.835 E(NCS )=0.000 E(NOE )=76.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.625 E(kin)=63.217 temperature=2.529 | | Etotal =81.654 grad(E)=0.185 E(BOND)=58.019 E(ANGL)=41.004 | | E(DIHE)=12.585 E(IMPR)=12.350 E(VDW )=34.882 E(ELEC)=50.833 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=6.371 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-6561.166 E(kin)=12446.951 temperature=497.940 | | Etotal =-19008.118 grad(E)=35.642 E(BOND)=4702.866 E(ANGL)=3728.734 | | E(DIHE)=2514.657 E(IMPR)=296.479 E(VDW )=1131.806 E(ELEC)=-31480.021 | | E(HARM)=0.000 E(CDIH)=26.376 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 500 steps ----------------------- | E(kin)+E(total)=1004.829 E(kin)=118.589 temperature=4.744 | | Etotal =937.026 grad(E)=0.734 E(BOND)=110.125 E(ANGL)=168.816 | | E(DIHE)=20.338 E(IMPR)=26.313 E(VDW )=517.789 E(ELEC)=1178.251 | | E(HARM)=0.000 E(CDIH)=6.671 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 1082037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-5719.183 E(kin)=12494.591 temperature=499.846 | | Etotal =-18213.774 grad(E)=36.395 E(BOND)=4842.560 E(ANGL)=3786.129 | | E(DIHE)=2499.062 E(IMPR)=307.377 E(VDW )=833.686 E(ELEC)=-30572.858 | | E(HARM)=0.000 E(CDIH)=23.435 E(NCS )=0.000 E(NOE )=66.834 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5777.060 E(kin)=12489.049 temperature=499.624 | | Etotal =-18266.108 grad(E)=36.082 E(BOND)=4774.570 E(ANGL)=3800.044 | | E(DIHE)=2496.993 E(IMPR)=317.627 E(VDW )=863.578 E(ELEC)=-30620.905 | | E(HARM)=0.000 E(CDIH)=26.864 E(NCS )=0.000 E(NOE )=75.120 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.607 E(kin)=56.965 temperature=2.279 | | Etotal =58.124 grad(E)=0.144 E(BOND)=64.102 E(ANGL)=56.653 | | E(DIHE)=11.361 E(IMPR)=5.811 E(VDW )=28.816 E(ELEC)=38.541 | | E(HARM)=0.000 E(CDIH)=5.507 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-6489.884 E(kin)=12450.779 temperature=498.093 | | Etotal =-18940.662 grad(E)=35.682 E(BOND)=4709.385 E(ANGL)=3735.217 | | E(DIHE)=2513.051 E(IMPR)=298.402 E(VDW )=1107.422 E(ELEC)=-31401.919 | | E(HARM)=0.000 E(CDIH)=26.421 E(NCS )=0.000 E(NOE )=71.361 | | 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 550 steps ----------------------- | E(kin)+E(total)=984.260 E(kin)=115.005 temperature=4.601 | | Etotal =918.699 grad(E)=0.713 E(BOND)=108.736 E(ANGL)=163.156 | | E(DIHE)=20.336 E(IMPR)=25.874 E(VDW )=499.753 E(ELEC)=1150.305 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=10.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1080296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-5745.059 E(kin)=12495.796 temperature=499.894 | | Etotal =-18240.855 grad(E)=35.838 E(BOND)=4807.294 E(ANGL)=3789.956 | | E(DIHE)=2497.463 E(IMPR)=318.107 E(VDW )=908.685 E(ELEC)=-30660.437 | | E(HARM)=0.000 E(CDIH)=30.409 E(NCS )=0.000 E(NOE )=67.668 | | 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)=-5795.489 E(kin)=12498.892 temperature=500.018 | | Etotal =-18294.381 grad(E)=36.036 E(BOND)=4756.052 E(ANGL)=3778.368 | | E(DIHE)=2511.684 E(IMPR)=319.026 E(VDW )=884.024 E(ELEC)=-30646.104 | | E(HARM)=0.000 E(CDIH)=26.787 E(NCS )=0.000 E(NOE )=75.782 | | 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)=40.529 E(kin)=56.285 temperature=2.252 | | Etotal =64.966 grad(E)=0.159 E(BOND)=50.907 E(ANGL)=37.247 | | E(DIHE)=9.355 E(IMPR)=10.194 E(VDW )=53.100 E(ELEC)=79.575 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=8.383 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-6432.018 E(kin)=12454.788 temperature=498.254 | | Etotal =-18886.806 grad(E)=35.711 E(BOND)=4713.274 E(ANGL)=3738.813 | | E(DIHE)=2512.937 E(IMPR)=300.120 E(VDW )=1088.805 E(ELEC)=-31338.935 | | E(HARM)=0.000 E(CDIH)=26.451 E(NCS )=0.000 E(NOE )=71.729 | | 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 600 steps ----------------------- | E(kin)+E(total)=961.773 E(kin)=112.093 temperature=4.484 | | Etotal =897.737 grad(E)=0.691 E(BOND)=105.927 E(ANGL)=157.033 | | E(DIHE)=19.660 E(IMPR)=25.589 E(VDW )=482.688 E(ELEC)=1121.205 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=10.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1078580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078224 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-5670.181 E(kin)=12467.323 temperature=498.755 | | Etotal =-18137.504 grad(E)=36.097 E(BOND)=4849.568 E(ANGL)=3715.918 | | E(DIHE)=2504.112 E(IMPR)=319.612 E(VDW )=854.057 E(ELEC)=-30480.924 | | E(HARM)=0.000 E(CDIH)=34.720 E(NCS )=0.000 E(NOE )=65.433 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5691.825 E(kin)=12489.421 temperature=499.639 | | Etotal =-18181.246 grad(E)=36.125 E(BOND)=4755.916 E(ANGL)=3764.466 | | E(DIHE)=2489.368 E(IMPR)=318.699 E(VDW )=863.545 E(ELEC)=-30468.509 | | E(HARM)=0.000 E(CDIH)=27.136 E(NCS )=0.000 E(NOE )=68.133 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.773 E(kin)=46.532 temperature=1.861 | | Etotal =48.214 grad(E)=0.158 E(BOND)=52.543 E(ANGL)=47.433 | | E(DIHE)=8.294 E(IMPR)=7.322 E(VDW )=20.995 E(ELEC)=59.680 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=5.860 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-6375.080 E(kin)=12457.452 temperature=498.360 | | Etotal =-18832.532 grad(E)=35.743 E(BOND)=4716.554 E(ANGL)=3740.786 | | E(DIHE)=2511.124 E(IMPR)=301.550 E(VDW )=1071.478 E(ELEC)=-31271.979 | | E(HARM)=0.000 E(CDIH)=26.504 E(NCS )=0.000 E(NOE )=71.453 | | 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 650 steps ----------------------- | E(kin)+E(total)=944.881 E(kin)=108.858 temperature=4.355 | | Etotal =882.872 grad(E)=0.675 E(BOND)=103.436 E(ANGL)=151.599 | | E(DIHE)=20.038 E(IMPR)=25.161 E(VDW )=467.657 E(ELEC)=1102.030 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=9.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-5631.328 E(kin)=12518.483 temperature=500.802 | | Etotal =-18149.810 grad(E)=36.257 E(BOND)=4828.883 E(ANGL)=3809.788 | | E(DIHE)=2521.620 E(IMPR)=308.351 E(VDW )=901.874 E(ELEC)=-30608.415 | | E(HARM)=0.000 E(CDIH)=19.390 E(NCS )=0.000 E(NOE )=68.697 | | 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)=-5641.139 E(kin)=12495.382 temperature=499.878 | | Etotal =-18136.521 grad(E)=36.167 E(BOND)=4760.649 E(ANGL)=3800.313 | | E(DIHE)=2512.815 E(IMPR)=320.090 E(VDW )=848.241 E(ELEC)=-30470.447 | | E(HARM)=0.000 E(CDIH)=25.077 E(NCS )=0.000 E(NOE )=66.742 | | 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)=33.931 E(kin)=67.063 temperature=2.683 | | Etotal =71.249 grad(E)=0.232 E(BOND)=62.455 E(ANGL)=43.204 | | E(DIHE)=18.447 E(IMPR)=4.347 E(VDW )=40.755 E(ELEC)=81.649 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=5.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-6322.655 E(kin)=12460.161 temperature=498.469 | | Etotal =-18782.817 grad(E)=35.773 E(BOND)=4719.703 E(ANGL)=3745.038 | | E(DIHE)=2511.245 E(IMPR)=302.874 E(VDW )=1055.532 E(ELEC)=-31214.727 | | E(HARM)=0.000 E(CDIH)=26.402 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 700 steps ----------------------- | E(kin)+E(total)=929.967 E(kin)=106.866 temperature=4.275 | | Etotal =869.644 grad(E)=0.662 E(BOND)=101.697 E(ANGL)=147.340 | | E(DIHE)=19.934 E(IMPR)=24.739 E(VDW )=454.428 E(ELEC)=1082.040 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=9.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-5638.917 E(kin)=12504.085 temperature=500.226 | | Etotal =-18143.002 grad(E)=36.192 E(BOND)=4769.065 E(ANGL)=3741.540 | | E(DIHE)=2516.342 E(IMPR)=303.150 E(VDW )=917.617 E(ELEC)=-30477.655 | | E(HARM)=0.000 E(CDIH)=20.194 E(NCS )=0.000 E(NOE )=66.745 | | 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)=-5698.911 E(kin)=12498.293 temperature=499.994 | | Etotal =-18197.205 grad(E)=36.124 E(BOND)=4762.638 E(ANGL)=3822.741 | | E(DIHE)=2510.069 E(IMPR)=315.547 E(VDW )=879.809 E(ELEC)=-30576.221 | | E(HARM)=0.000 E(CDIH)=24.664 E(NCS )=0.000 E(NOE )=63.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.692 E(kin)=61.337 temperature=2.454 | | Etotal =77.256 grad(E)=0.194 E(BOND)=50.568 E(ANGL)=55.433 | | E(DIHE)=11.573 E(IMPR)=8.317 E(VDW )=53.435 E(ELEC)=64.746 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=4.983 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-6281.072 E(kin)=12462.703 temperature=498.570 | | Etotal =-18743.776 grad(E)=35.797 E(BOND)=4722.566 E(ANGL)=3750.218 | | E(DIHE)=2511.166 E(IMPR)=303.719 E(VDW )=1043.817 E(ELEC)=-31172.160 | | E(HARM)=0.000 E(CDIH)=26.286 E(NCS )=0.000 E(NOE )=70.612 | | 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 750 steps ----------------------- | E(kin)+E(total)=911.908 E(kin)=104.882 temperature=4.196 | | Etotal =852.994 grad(E)=0.647 E(BOND)=99.690 E(ANGL)=144.369 | | E(DIHE)=19.490 E(IMPR)=24.203 E(VDW )=441.418 E(ELEC)=1057.546 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=9.601 | | 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 1078680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-5547.469 E(kin)=12507.121 temperature=500.347 | | Etotal =-18054.590 grad(E)=36.189 E(BOND)=4674.885 E(ANGL)=3750.635 | | E(DIHE)=2508.494 E(IMPR)=330.714 E(VDW )=908.679 E(ELEC)=-30324.720 | | E(HARM)=0.000 E(CDIH)=20.433 E(NCS )=0.000 E(NOE )=76.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5620.671 E(kin)=12488.534 temperature=499.604 | | Etotal =-18109.205 grad(E)=36.143 E(BOND)=4754.850 E(ANGL)=3785.428 | | E(DIHE)=2528.748 E(IMPR)=320.730 E(VDW )=905.273 E(ELEC)=-30501.568 | | E(HARM)=0.000 E(CDIH)=24.962 E(NCS )=0.000 E(NOE )=72.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.067 E(kin)=60.921 temperature=2.437 | | Etotal =69.215 grad(E)=0.141 E(BOND)=57.470 E(ANGL)=50.991 | | E(DIHE)=14.761 E(IMPR)=15.791 E(VDW )=45.836 E(ELEC)=74.109 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=7.239 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-6239.797 E(kin)=12464.318 temperature=498.635 | | Etotal =-18704.115 grad(E)=35.819 E(BOND)=4724.583 E(ANGL)=3752.419 | | E(DIHE)=2512.265 E(IMPR)=304.782 E(VDW )=1035.158 E(ELEC)=-31130.248 | | E(HARM)=0.000 E(CDIH)=26.203 E(NCS )=0.000 E(NOE )=70.722 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=897.348 E(kin)=102.877 temperature=4.116 | | Etotal =840.249 grad(E)=0.633 E(BOND)=97.900 E(ANGL)=140.623 | | E(DIHE)=19.694 E(IMPR)=24.119 E(VDW )=428.868 E(ELEC)=1036.917 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=9.480 | | 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 1079800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-5598.659 E(kin)=12533.074 temperature=501.386 | | Etotal =-18131.733 grad(E)=36.057 E(BOND)=4703.427 E(ANGL)=3746.280 | | E(DIHE)=2455.680 E(IMPR)=316.225 E(VDW )=899.954 E(ELEC)=-30346.839 | | E(HARM)=0.000 E(CDIH)=28.677 E(NCS )=0.000 E(NOE )=64.864 | | 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)=-5570.253 E(kin)=12504.649 temperature=500.248 | | Etotal =-18074.902 grad(E)=36.203 E(BOND)=4749.093 E(ANGL)=3779.778 | | E(DIHE)=2486.923 E(IMPR)=321.462 E(VDW )=851.340 E(ELEC)=-30369.480 | | E(HARM)=0.000 E(CDIH)=26.064 E(NCS )=0.000 E(NOE )=79.918 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.129 E(kin)=45.174 temperature=1.807 | | Etotal =46.613 grad(E)=0.132 E(BOND)=44.010 E(ANGL)=51.973 | | E(DIHE)=22.607 E(IMPR)=6.224 E(VDW )=34.904 E(ELEC)=48.285 | | E(HARM)=0.000 E(CDIH)=6.420 E(NCS )=0.000 E(NOE )=12.473 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-6200.412 E(kin)=12466.690 temperature=498.730 | | Etotal =-18667.103 grad(E)=35.841 E(BOND)=4726.025 E(ANGL)=3754.028 | | E(DIHE)=2510.774 E(IMPR)=305.763 E(VDW )=1024.345 E(ELEC)=-31085.497 | | E(HARM)=0.000 E(CDIH)=26.195 E(NCS )=0.000 E(NOE )=71.263 | | 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 850 steps ----------------------- | E(kin)+E(total)=884.709 E(kin)=100.853 temperature=4.035 | | Etotal =828.573 grad(E)=0.622 E(BOND)=95.749 E(ANGL)=137.157 | | E(DIHE)=20.752 E(IMPR)=23.774 E(VDW )=418.391 E(ELEC)=1021.826 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=9.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1081512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-5747.279 E(kin)=12439.044 temperature=497.624 | | Etotal =-18186.323 grad(E)=36.030 E(BOND)=4692.734 E(ANGL)=3792.501 | | E(DIHE)=2470.584 E(IMPR)=331.397 E(VDW )=986.469 E(ELEC)=-30569.140 | | E(HARM)=0.000 E(CDIH)=33.510 E(NCS )=0.000 E(NOE )=75.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5747.890 E(kin)=12514.248 temperature=500.633 | | Etotal =-18262.138 grad(E)=36.055 E(BOND)=4733.923 E(ANGL)=3767.026 | | E(DIHE)=2474.160 E(IMPR)=325.453 E(VDW )=946.841 E(ELEC)=-30614.947 | | E(HARM)=0.000 E(CDIH)=27.646 E(NCS )=0.000 E(NOE )=77.760 | | 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 50 steps ----------------------- | E(kin)+E(total)=71.638 E(kin)=69.194 temperature=2.768 | | Etotal =79.230 grad(E)=0.192 E(BOND)=59.997 E(ANGL)=54.763 | | E(DIHE)=15.390 E(IMPR)=7.855 E(VDW )=40.195 E(ELEC)=95.606 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=8.912 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-6175.272 E(kin)=12469.332 temperature=498.836 | | Etotal =-18644.605 grad(E)=35.853 E(BOND)=4726.464 E(ANGL)=3754.750 | | E(DIHE)=2508.740 E(IMPR)=306.857 E(VDW )=1020.040 E(ELEC)=-31059.355 | | E(HARM)=0.000 E(CDIH)=26.276 E(NCS )=0.000 E(NOE )=71.624 | | 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 900 steps ----------------------- | E(kin)+E(total)=866.173 E(kin)=99.954 temperature=3.999 | | Etotal =810.769 grad(E)=0.608 E(BOND)=94.137 E(ANGL)=133.949 | | E(DIHE)=22.141 E(IMPR)=23.613 E(VDW )=407.100 E(ELEC)=999.123 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=9.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1083914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-5779.277 E(kin)=12530.021 temperature=501.263 | | Etotal =-18309.298 grad(E)=35.747 E(BOND)=4756.716 E(ANGL)=3729.818 | | E(DIHE)=2486.407 E(IMPR)=336.819 E(VDW )=874.110 E(ELEC)=-30580.036 | | E(HARM)=0.000 E(CDIH)=26.212 E(NCS )=0.000 E(NOE )=60.656 | | 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)=-5769.324 E(kin)=12504.885 temperature=500.258 | | Etotal =-18274.210 grad(E)=35.986 E(BOND)=4722.840 E(ANGL)=3739.044 | | E(DIHE)=2478.345 E(IMPR)=322.568 E(VDW )=959.740 E(ELEC)=-30590.700 | | E(HARM)=0.000 E(CDIH)=23.789 E(NCS )=0.000 E(NOE )=70.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.516 E(kin)=57.675 temperature=2.307 | | Etotal =73.936 grad(E)=0.196 E(BOND)=50.945 E(ANGL)=45.836 | | E(DIHE)=8.302 E(IMPR)=11.361 E(VDW )=32.129 E(ELEC)=35.067 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=10.535 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-6153.907 E(kin)=12471.204 temperature=498.910 | | Etotal =-18625.110 grad(E)=35.860 E(BOND)=4726.273 E(ANGL)=3753.924 | | E(DIHE)=2507.141 E(IMPR)=307.684 E(VDW )=1016.866 E(ELEC)=-31034.689 | | E(HARM)=0.000 E(CDIH)=26.145 E(NCS )=0.000 E(NOE )=71.547 | | 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 950 steps ----------------------- | E(kin)+E(total)=848.019 E(kin)=98.505 temperature=3.941 | | Etotal =793.648 grad(E)=0.594 E(BOND)=92.372 E(ANGL)=130.847 | | E(DIHE)=22.674 E(IMPR)=23.395 E(VDW )=396.540 E(ELEC)=978.123 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=10.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-5795.261 E(kin)=12508.660 temperature=500.409 | | Etotal =-18303.920 grad(E)=35.756 E(BOND)=4639.120 E(ANGL)=3740.271 | | E(DIHE)=2471.378 E(IMPR)=319.965 E(VDW )=898.928 E(ELEC)=-30483.444 | | E(HARM)=0.000 E(CDIH)=21.211 E(NCS )=0.000 E(NOE )=88.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5767.579 E(kin)=12499.179 temperature=500.030 | | Etotal =-18266.758 grad(E)=35.953 E(BOND)=4700.678 E(ANGL)=3794.109 | | E(DIHE)=2475.200 E(IMPR)=314.740 E(VDW )=856.262 E(ELEC)=-30496.988 | | E(HARM)=0.000 E(CDIH)=25.304 E(NCS )=0.000 E(NOE )=63.937 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.212 E(kin)=48.154 temperature=1.926 | | Etotal =50.722 grad(E)=0.161 E(BOND)=46.565 E(ANGL)=55.888 | | E(DIHE)=15.154 E(IMPR)=8.856 E(VDW )=32.554 E(ELEC)=46.733 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=8.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-6134.590 E(kin)=12472.602 temperature=498.966 | | Etotal =-18607.193 grad(E)=35.865 E(BOND)=4724.993 E(ANGL)=3755.933 | | E(DIHE)=2505.544 E(IMPR)=308.037 E(VDW )=1008.836 E(ELEC)=-31007.804 | | E(HARM)=0.000 E(CDIH)=26.103 E(NCS )=0.000 E(NOE )=71.166 | | 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 1000 steps ----------------------- | E(kin)+E(total)=830.840 E(kin)=96.805 temperature=3.873 | | Etotal =777.568 grad(E)=0.581 E(BOND)=90.805 E(ANGL)=128.443 | | E(DIHE)=23.417 E(IMPR)=22.940 E(VDW )=388.149 E(ELEC)=960.588 | | E(HARM)=0.000 E(CDIH)=6.179 E(NCS )=0.000 E(NOE )=10.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1086760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-5849.785 E(kin)=12384.731 temperature=495.451 | | Etotal =-18234.515 grad(E)=36.280 E(BOND)=4631.376 E(ANGL)=3833.428 | | E(DIHE)=2475.342 E(IMPR)=313.190 E(VDW )=1017.739 E(ELEC)=-30598.976 | | E(HARM)=0.000 E(CDIH)=29.606 E(NCS )=0.000 E(NOE )=63.780 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5775.184 E(kin)=12505.367 temperature=500.277 | | Etotal =-18280.551 grad(E)=35.963 E(BOND)=4709.264 E(ANGL)=3754.738 | | E(DIHE)=2474.657 E(IMPR)=313.683 E(VDW )=985.711 E(ELEC)=-30617.681 | | E(HARM)=0.000 E(CDIH)=25.430 E(NCS )=0.000 E(NOE )=73.647 | | 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)=49.813 E(kin)=68.700 temperature=2.748 | | Etotal =86.963 grad(E)=0.300 E(BOND)=70.287 E(ANGL)=49.439 | | E(DIHE)=10.429 E(IMPR)=4.432 E(VDW )=28.023 E(ELEC)=44.666 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=10.103 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-6117.476 E(kin)=12474.163 temperature=499.029 | | Etotal =-18591.638 grad(E)=35.869 E(BOND)=4724.244 E(ANGL)=3755.876 | | E(DIHE)=2504.073 E(IMPR)=308.306 E(VDW )=1007.735 E(ELEC)=-30989.227 | | E(HARM)=0.000 E(CDIH)=26.071 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 1050 steps ----------------------- | E(kin)+E(total)=814.494 E(kin)=95.908 temperature=3.837 | | Etotal =762.247 grad(E)=0.571 E(BOND)=89.996 E(ANGL)=125.812 | | E(DIHE)=23.889 E(IMPR)=22.440 E(VDW )=378.876 E(ELEC)=941.163 | | E(HARM)=0.000 E(CDIH)=6.205 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 | ------------------------------------------------------------------------------- NBONDS: found 1087113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-5846.672 E(kin)=12387.524 temperature=495.563 | | Etotal =-18234.197 grad(E)=36.385 E(BOND)=4727.198 E(ANGL)=3727.518 | | E(DIHE)=2511.378 E(IMPR)=302.272 E(VDW )=867.018 E(ELEC)=-30450.388 | | E(HARM)=0.000 E(CDIH)=21.031 E(NCS )=0.000 E(NOE )=59.777 | | 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)=-5833.564 E(kin)=12499.416 temperature=500.039 | | Etotal =-18332.980 grad(E)=35.882 E(BOND)=4688.611 E(ANGL)=3711.278 | | E(DIHE)=2494.731 E(IMPR)=314.033 E(VDW )=976.882 E(ELEC)=-30618.137 | | E(HARM)=0.000 E(CDIH)=24.565 E(NCS )=0.000 E(NOE )=75.057 | | 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)=22.193 E(kin)=61.742 temperature=2.470 | | Etotal =65.425 grad(E)=0.289 E(BOND)=50.637 E(ANGL)=55.772 | | E(DIHE)=14.604 E(IMPR)=8.728 E(VDW )=49.191 E(ELEC)=62.601 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=5.672 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-6104.571 E(kin)=12475.310 temperature=499.075 | | Etotal =-18579.881 grad(E)=35.870 E(BOND)=4722.625 E(ANGL)=3753.849 | | E(DIHE)=2503.648 E(IMPR)=308.566 E(VDW )=1006.332 E(ELEC)=-30972.359 | | E(HARM)=0.000 E(CDIH)=26.002 E(NCS )=0.000 E(NOE )=71.456 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=797.976 E(kin)=94.769 temperature=3.791 | | Etotal =746.798 grad(E)=0.561 E(BOND)=88.898 E(ANGL)=123.842 | | E(DIHE)=23.627 E(IMPR)=22.035 E(VDW )=370.369 E(ELEC)=922.864 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=9.964 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-5670.938 E(kin)=12512.355 temperature=500.557 | | Etotal =-18183.293 grad(E)=36.015 E(BOND)=4680.716 E(ANGL)=3763.216 | | E(DIHE)=2503.254 E(IMPR)=309.472 E(VDW )=868.648 E(ELEC)=-30405.969 | | E(HARM)=0.000 E(CDIH)=45.914 E(NCS )=0.000 E(NOE )=51.456 | | 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)=-5765.882 E(kin)=12478.524 temperature=499.203 | | Etotal =-18244.407 grad(E)=35.929 E(BOND)=4684.538 E(ANGL)=3710.580 | | E(DIHE)=2504.932 E(IMPR)=312.234 E(VDW )=890.606 E(ELEC)=-30442.098 | | E(HARM)=0.000 E(CDIH)=23.964 E(NCS )=0.000 E(NOE )=70.838 | | 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 50 steps ----------------------- | E(kin)+E(total)=73.878 E(kin)=65.416 temperature=2.617 | | Etotal =98.869 grad(E)=0.306 E(BOND)=59.734 E(ANGL)=54.041 | | E(DIHE)=8.340 E(IMPR)=9.289 E(VDW )=59.023 E(ELEC)=46.845 | | E(HARM)=0.000 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=16.015 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-6089.845 E(kin)=12475.450 temperature=499.080 | | Etotal =-18565.295 grad(E)=35.872 E(BOND)=4720.969 E(ANGL)=3751.967 | | E(DIHE)=2503.704 E(IMPR)=308.725 E(VDW )=1001.301 E(ELEC)=-30949.304 | | E(HARM)=0.000 E(CDIH)=25.914 E(NCS )=0.000 E(NOE )=71.429 | | 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 1150 steps ----------------------- | E(kin)+E(total)=783.638 E(kin)=93.686 temperature=3.748 | | Etotal =733.870 grad(E)=0.553 E(BOND)=88.174 E(ANGL)=121.962 | | E(DIHE)=23.175 E(IMPR)=21.651 E(VDW )=363.205 E(ELEC)=909.086 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=10.302 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-5854.975 E(kin)=12468.528 temperature=498.803 | | Etotal =-18323.503 grad(E)=35.861 E(BOND)=4701.269 E(ANGL)=3785.990 | | E(DIHE)=2501.593 E(IMPR)=307.050 E(VDW )=898.991 E(ELEC)=-30604.013 | | E(HARM)=0.000 E(CDIH)=27.688 E(NCS )=0.000 E(NOE )=57.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5761.689 E(kin)=12519.209 temperature=500.831 | | Etotal =-18280.898 grad(E)=35.971 E(BOND)=4698.245 E(ANGL)=3764.271 | | E(DIHE)=2486.185 E(IMPR)=310.100 E(VDW )=941.104 E(ELEC)=-30568.006 | | E(HARM)=0.000 E(CDIH)=23.458 E(NCS )=0.000 E(NOE )=63.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.122 E(kin)=54.680 temperature=2.187 | | Etotal =92.807 grad(E)=0.210 E(BOND)=51.698 E(ANGL)=40.344 | | E(DIHE)=11.341 E(IMPR)=6.307 E(VDW )=47.080 E(ELEC)=67.964 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=9.673 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6076.172 E(kin)=12477.274 temperature=499.153 | | Etotal =-18553.445 grad(E)=35.877 E(BOND)=4720.022 E(ANGL)=3752.480 | | E(DIHE)=2502.974 E(IMPR)=308.783 E(VDW )=998.792 E(ELEC)=-30933.417 | | E(HARM)=0.000 E(CDIH)=25.811 E(NCS )=0.000 E(NOE )=71.109 | | E(COUP)=0.000 E(CARB)=0.000 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)=770.097 E(kin)=92.803 temperature=3.713 | | Etotal =720.911 grad(E)=0.543 E(BOND)=87.079 E(ANGL)=119.703 | | E(DIHE)=23.072 E(IMPR)=21.236 E(VDW )=355.891 E(ELEC)=893.309 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=10.390 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-5750.580 E(kin)=12444.051 temperature=497.824 | | Etotal =-18194.631 grad(E)=36.082 E(BOND)=4656.656 E(ANGL)=3754.150 | | E(DIHE)=2509.454 E(IMPR)=325.819 E(VDW )=1050.307 E(ELEC)=-30583.839 | | E(HARM)=0.000 E(CDIH)=24.362 E(NCS )=0.000 E(NOE )=68.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5812.145 E(kin)=12485.807 temperature=499.495 | | Etotal =-18297.952 grad(E)=35.903 E(BOND)=4669.177 E(ANGL)=3728.276 | | E(DIHE)=2503.216 E(IMPR)=314.488 E(VDW )=994.702 E(ELEC)=-30603.280 | | E(HARM)=0.000 E(CDIH)=22.519 E(NCS )=0.000 E(NOE )=72.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.938 E(kin)=68.330 temperature=2.734 | | Etotal =82.876 grad(E)=0.163 E(BOND)=69.718 E(ANGL)=44.187 | | E(DIHE)=9.379 E(IMPR)=5.406 E(VDW )=43.861 E(ELEC)=46.493 | | E(HARM)=0.000 E(CDIH)=5.261 E(NCS )=0.000 E(NOE )=5.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-6065.611 E(kin)=12477.615 temperature=499.167 | | Etotal =-18543.226 grad(E)=35.878 E(BOND)=4717.988 E(ANGL)=3751.512 | | E(DIHE)=2502.984 E(IMPR)=309.011 E(VDW )=998.629 E(ELEC)=-30920.211 | | E(HARM)=0.000 E(CDIH)=25.680 E(NCS )=0.000 E(NOE )=71.182 | | 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 1250 steps ----------------------- | E(kin)+E(total)=756.381 E(kin)=91.965 temperature=3.679 | | Etotal =708.312 grad(E)=0.533 E(BOND)=87.023 E(ANGL)=117.713 | | E(DIHE)=22.683 E(IMPR)=20.865 E(VDW )=348.812 E(ELEC)=877.697 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=10.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-5788.302 E(kin)=12453.071 temperature=498.185 | | Etotal =-18241.373 grad(E)=35.851 E(BOND)=4714.152 E(ANGL)=3622.696 | | E(DIHE)=2489.219 E(IMPR)=326.357 E(VDW )=863.617 E(ELEC)=-30357.593 | | E(HARM)=0.000 E(CDIH)=25.754 E(NCS )=0.000 E(NOE )=74.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5754.717 E(kin)=12502.900 temperature=500.179 | | Etotal =-18257.618 grad(E)=35.906 E(BOND)=4692.366 E(ANGL)=3715.495 | | E(DIHE)=2494.716 E(IMPR)=324.793 E(VDW )=1014.140 E(ELEC)=-30595.961 | | E(HARM)=0.000 E(CDIH)=25.112 E(NCS )=0.000 E(NOE )=71.721 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.103 E(kin)=67.442 temperature=2.698 | | Etotal =69.564 grad(E)=0.178 E(BOND)=67.466 E(ANGL)=38.777 | | E(DIHE)=5.988 E(IMPR)=5.985 E(VDW )=97.290 E(ELEC)=115.361 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=7.482 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-6053.653 E(kin)=12478.587 temperature=499.206 | | Etotal =-18532.241 grad(E)=35.879 E(BOND)=4717.003 E(ANGL)=3750.127 | | E(DIHE)=2502.666 E(IMPR)=309.618 E(VDW )=999.225 E(ELEC)=-30907.740 | | E(HARM)=0.000 E(CDIH)=25.658 E(NCS )=0.000 E(NOE )=71.203 | | E(COUP)=0.000 E(CARB)=0.000 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)=744.125 E(kin)=91.273 temperature=3.651 | | Etotal =696.859 grad(E)=0.524 E(BOND)=86.494 E(ANGL)=115.884 | | E(DIHE)=22.330 E(IMPR)=20.717 E(VDW )=342.583 E(ELEC)=863.205 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=10.146 | | 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 1087758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-5660.303 E(kin)=12650.613 temperature=506.088 | | Etotal =-18310.916 grad(E)=35.375 E(BOND)=4673.729 E(ANGL)=3625.744 | | E(DIHE)=2444.092 E(IMPR)=326.387 E(VDW )=885.209 E(ELEC)=-30368.867 | | E(HARM)=0.000 E(CDIH)=25.838 E(NCS )=0.000 E(NOE )=76.953 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5707.646 E(kin)=12486.799 temperature=499.534 | | Etotal =-18194.445 grad(E)=35.920 E(BOND)=4684.957 E(ANGL)=3707.513 | | E(DIHE)=2473.571 E(IMPR)=330.788 E(VDW )=927.609 E(ELEC)=-30412.674 | | E(HARM)=0.000 E(CDIH)=25.828 E(NCS )=0.000 E(NOE )=67.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.182 E(kin)=72.738 temperature=2.910 | | Etotal =79.403 grad(E)=0.310 E(BOND)=63.162 E(ANGL)=49.115 | | E(DIHE)=18.657 E(IMPR)=12.947 E(VDW )=24.695 E(ELEC)=46.062 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=5.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-6040.838 E(kin)=12478.892 temperature=499.218 | | Etotal =-18519.730 grad(E)=35.880 E(BOND)=4715.816 E(ANGL)=3748.548 | | E(DIHE)=2501.588 E(IMPR)=310.402 E(VDW )=996.573 E(ELEC)=-30889.404 | | E(HARM)=0.000 E(CDIH)=25.664 E(NCS )=0.000 E(NOE )=71.083 | | 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 1350 steps ----------------------- | E(kin)+E(total)=733.173 E(kin)=90.668 temperature=3.627 | | Etotal =686.972 grad(E)=0.518 E(BOND)=85.956 E(ANGL)=114.394 | | E(DIHE)=22.875 E(IMPR)=20.868 E(VDW )=336.484 E(ELEC)=852.259 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=10.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-5626.542 E(kin)=12423.841 temperature=497.016 | | Etotal =-18050.383 grad(E)=35.936 E(BOND)=4735.235 E(ANGL)=3828.201 | | E(DIHE)=2456.591 E(IMPR)=331.049 E(VDW )=982.959 E(ELEC)=-30460.389 | | E(HARM)=0.000 E(CDIH)=20.209 E(NCS )=0.000 E(NOE )=55.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5704.518 E(kin)=12488.340 temperature=499.596 | | Etotal =-18192.858 grad(E)=35.923 E(BOND)=4678.032 E(ANGL)=3770.284 | | E(DIHE)=2451.475 E(IMPR)=314.760 E(VDW )=880.725 E(ELEC)=-30381.651 | | E(HARM)=0.000 E(CDIH)=24.864 E(NCS )=0.000 E(NOE )=68.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.538 E(kin)=87.466 temperature=3.499 | | Etotal =101.001 grad(E)=0.402 E(BOND)=75.591 E(ANGL)=60.281 | | E(DIHE)=11.466 E(IMPR)=9.231 E(VDW )=73.177 E(ELEC)=73.887 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=5.821 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-6028.827 E(kin)=12479.229 temperature=499.232 | | Etotal =-18508.056 grad(E)=35.882 E(BOND)=4714.466 E(ANGL)=3749.325 | | E(DIHE)=2499.798 E(IMPR)=310.558 E(VDW )=992.436 E(ELEC)=-30871.270 | | E(HARM)=0.000 E(CDIH)=25.636 E(NCS )=0.000 E(NOE )=70.996 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=722.688 E(kin)=90.572 temperature=3.623 | | Etotal =677.583 grad(E)=0.514 E(BOND)=85.894 E(ANGL)=112.981 | | E(DIHE)=24.408 E(IMPR)=20.582 E(VDW )=331.408 E(ELEC)=842.306 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=9.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-5663.156 E(kin)=12510.441 temperature=500.480 | | Etotal =-18173.597 grad(E)=35.825 E(BOND)=4687.106 E(ANGL)=3752.123 | | E(DIHE)=2484.222 E(IMPR)=295.642 E(VDW )=956.333 E(ELEC)=-30444.667 | | E(HARM)=0.000 E(CDIH)=33.877 E(NCS )=0.000 E(NOE )=61.767 | | 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)=-5643.238 E(kin)=12506.288 temperature=500.314 | | Etotal =-18149.526 grad(E)=35.976 E(BOND)=4689.355 E(ANGL)=3765.045 | | E(DIHE)=2464.584 E(IMPR)=308.239 E(VDW )=937.377 E(ELEC)=-30402.672 | | E(HARM)=0.000 E(CDIH)=27.236 E(NCS )=0.000 E(NOE )=61.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.708 E(kin)=64.490 temperature=2.580 | | Etotal =76.274 grad(E)=0.235 E(BOND)=57.484 E(ANGL)=51.876 | | E(DIHE)=7.412 E(IMPR)=9.003 E(VDW )=25.196 E(ELEC)=53.179 | | E(HARM)=0.000 E(CDIH)=7.496 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 1450 steps ----------------------------- | E(kin)+E(total)=-6015.531 E(kin)=12480.162 temperature=499.269 | | Etotal =-18495.693 grad(E)=35.885 E(BOND)=4713.600 E(ANGL)=3749.867 | | E(DIHE)=2498.584 E(IMPR)=310.478 E(VDW )=990.537 E(ELEC)=-30855.112 | | E(HARM)=0.000 E(CDIH)=25.691 E(NCS )=0.000 E(NOE )=70.662 | | 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 1450 steps ----------------------- | E(kin)+E(total)=713.653 E(kin)=89.935 temperature=3.598 | | Etotal =669.155 grad(E)=0.507 E(BOND)=85.196 E(ANGL)=111.470 | | E(DIHE)=24.867 E(IMPR)=20.298 E(VDW )=325.833 E(ELEC)=832.119 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=9.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-5724.476 E(kin)=12447.401 temperature=497.958 | | Etotal =-18171.877 grad(E)=36.343 E(BOND)=4825.521 E(ANGL)=3780.911 | | E(DIHE)=2492.624 E(IMPR)=289.761 E(VDW )=911.708 E(ELEC)=-30555.474 | | E(HARM)=0.000 E(CDIH)=26.726 E(NCS )=0.000 E(NOE )=56.345 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5699.464 E(kin)=12507.057 temperature=500.345 | | Etotal =-18206.522 grad(E)=35.977 E(BOND)=4668.212 E(ANGL)=3751.443 | | E(DIHE)=2487.850 E(IMPR)=297.086 E(VDW )=885.298 E(ELEC)=-30387.266 | | E(HARM)=0.000 E(CDIH)=26.626 E(NCS )=0.000 E(NOE )=64.229 | | 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)=42.818 E(kin)=56.141 temperature=2.246 | | Etotal =69.519 grad(E)=0.264 E(BOND)=63.955 E(ANGL)=54.580 | | E(DIHE)=7.719 E(IMPR)=6.484 E(VDW )=36.796 E(ELEC)=57.882 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=9.995 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-6004.995 E(kin)=12481.059 temperature=499.305 | | Etotal =-18486.054 grad(E)=35.888 E(BOND)=4712.088 E(ANGL)=3749.919 | | E(DIHE)=2498.226 E(IMPR)=310.031 E(VDW )=987.029 E(ELEC)=-30839.517 | | E(HARM)=0.000 E(CDIH)=25.722 E(NCS )=0.000 E(NOE )=70.448 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=703.991 E(kin)=89.146 temperature=3.566 | | Etotal =660.074 grad(E)=0.501 E(BOND)=84.965 E(ANGL)=110.049 | | E(DIHE)=24.566 E(IMPR)=20.136 E(VDW )=320.983 E(ELEC)=822.500 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=10.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1089516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-5700.080 E(kin)=12439.671 temperature=497.649 | | Etotal =-18139.751 grad(E)=36.036 E(BOND)=4708.520 E(ANGL)=3753.941 | | E(DIHE)=2517.308 E(IMPR)=298.780 E(VDW )=811.215 E(ELEC)=-30335.597 | | E(HARM)=0.000 E(CDIH)=31.149 E(NCS )=0.000 E(NOE )=74.932 | | 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)=-5761.832 E(kin)=12494.269 temperature=499.833 | | Etotal =-18256.101 grad(E)=35.922 E(BOND)=4670.499 E(ANGL)=3706.502 | | E(DIHE)=2485.127 E(IMPR)=298.589 E(VDW )=896.350 E(ELEC)=-30408.636 | | E(HARM)=0.000 E(CDIH)=27.788 E(NCS )=0.000 E(NOE )=67.679 | | 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)=32.947 E(kin)=67.296 temperature=2.692 | | Etotal =75.178 grad(E)=0.235 E(BOND)=60.858 E(ANGL)=47.031 | | E(DIHE)=15.399 E(IMPR)=5.471 E(VDW )=62.911 E(ELEC)=76.547 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=5.810 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-5997.151 E(kin)=12481.485 temperature=499.322 | | Etotal =-18478.636 grad(E)=35.889 E(BOND)=4710.746 E(ANGL)=3748.519 | | E(DIHE)=2497.804 E(IMPR)=309.662 E(VDW )=984.104 E(ELEC)=-30825.617 | | E(HARM)=0.000 E(CDIH)=25.789 E(NCS )=0.000 E(NOE )=70.359 | | 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 1550 steps ----------------------- | E(kin)+E(total)=693.900 E(kin)=88.556 temperature=3.543 | | Etotal =650.750 grad(E)=0.495 E(BOND)=84.615 E(ANGL)=108.859 | | E(DIHE)=24.434 E(IMPR)=19.935 E(VDW )=316.371 E(ELEC)=812.815 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=9.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1089071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-5661.715 E(kin)=12622.106 temperature=504.947 | | Etotal =-18283.821 grad(E)=35.787 E(BOND)=4649.452 E(ANGL)=3687.425 | | E(DIHE)=2501.531 E(IMPR)=309.544 E(VDW )=934.268 E(ELEC)=-30462.384 | | E(HARM)=0.000 E(CDIH)=28.584 E(NCS )=0.000 E(NOE )=67.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5666.552 E(kin)=12498.781 temperature=500.014 | | Etotal =-18165.333 grad(E)=35.980 E(BOND)=4665.120 E(ANGL)=3710.265 | | E(DIHE)=2499.531 E(IMPR)=310.162 E(VDW )=885.974 E(ELEC)=-30337.401 | | E(HARM)=0.000 E(CDIH)=25.014 E(NCS )=0.000 E(NOE )=76.002 | | 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)=23.550 E(kin)=55.238 temperature=2.210 | | Etotal =58.115 grad(E)=0.204 E(BOND)=67.952 E(ANGL)=49.192 | | E(DIHE)=7.848 E(IMPR)=11.809 E(VDW )=38.758 E(ELEC)=73.946 | | E(HARM)=0.000 E(CDIH)=6.533 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-5986.820 E(kin)=12482.025 temperature=499.343 | | Etotal =-18468.845 grad(E)=35.892 E(BOND)=4709.320 E(ANGL)=3747.323 | | E(DIHE)=2497.858 E(IMPR)=309.678 E(VDW )=981.037 E(ELEC)=-30810.361 | | E(HARM)=0.000 E(CDIH)=25.764 E(NCS )=0.000 E(NOE )=70.535 | | 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 1600 steps ----------------------- | E(kin)+E(total)=685.403 E(kin)=87.758 temperature=3.511 | | Etotal =642.899 grad(E)=0.489 E(BOND)=84.518 E(ANGL)=107.702 | | E(DIHE)=24.091 E(IMPR)=19.732 E(VDW )=311.932 E(ELEC)=804.617 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=9.859 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-5730.443 E(kin)=12532.884 temperature=501.378 | | Etotal =-18263.326 grad(E)=35.745 E(BOND)=4720.375 E(ANGL)=3646.232 | | E(DIHE)=2468.740 E(IMPR)=325.669 E(VDW )=898.721 E(ELEC)=-30434.448 | | E(HARM)=0.000 E(CDIH)=25.517 E(NCS )=0.000 E(NOE )=85.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5713.404 E(kin)=12504.616 temperature=500.247 | | Etotal =-18218.019 grad(E)=35.921 E(BOND)=4655.465 E(ANGL)=3712.162 | | E(DIHE)=2472.735 E(IMPR)=319.252 E(VDW )=848.177 E(ELEC)=-30328.126 | | E(HARM)=0.000 E(CDIH)=30.236 E(NCS )=0.000 E(NOE )=72.079 | | 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)=28.671 E(kin)=58.442 temperature=2.338 | | Etotal =59.161 grad(E)=0.138 E(BOND)=65.857 E(ANGL)=46.022 | | E(DIHE)=13.760 E(IMPR)=6.611 E(VDW )=49.743 E(ELEC)=79.499 | | E(HARM)=0.000 E(CDIH)=10.891 E(NCS )=0.000 E(NOE )=8.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-5978.535 E(kin)=12482.710 temperature=499.371 | | Etotal =-18461.244 grad(E)=35.893 E(BOND)=4707.688 E(ANGL)=3746.258 | | E(DIHE)=2497.096 E(IMPR)=309.968 E(VDW )=977.011 E(ELEC)=-30795.747 | | E(HARM)=0.000 E(CDIH)=25.900 E(NCS )=0.000 E(NOE )=70.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=676.582 E(kin)=87.101 temperature=3.484 | | Etotal =634.625 grad(E)=0.482 E(BOND)=84.519 E(ANGL)=106.531 | | E(DIHE)=24.229 E(IMPR)=19.534 E(VDW )=308.134 E(ELEC)=796.753 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=9.816 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-5585.322 E(kin)=12547.130 temperature=501.948 | | Etotal =-18132.453 grad(E)=36.091 E(BOND)=4732.152 E(ANGL)=3723.108 | | E(DIHE)=2470.881 E(IMPR)=316.648 E(VDW )=805.244 E(ELEC)=-30276.835 | | E(HARM)=0.000 E(CDIH)=23.473 E(NCS )=0.000 E(NOE )=72.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5685.034 E(kin)=12481.711 temperature=499.331 | | Etotal =-18166.745 grad(E)=35.936 E(BOND)=4670.154 E(ANGL)=3746.382 | | E(DIHE)=2477.201 E(IMPR)=312.239 E(VDW )=847.028 E(ELEC)=-30308.505 | | E(HARM)=0.000 E(CDIH)=23.784 E(NCS )=0.000 E(NOE )=64.971 | | 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 50 steps ----------------------- | E(kin)+E(total)=78.561 E(kin)=62.540 temperature=2.502 | | Etotal =97.819 grad(E)=0.146 E(BOND)=69.621 E(ANGL)=41.984 | | E(DIHE)=9.824 E(IMPR)=6.579 E(VDW )=31.151 E(ELEC)=94.959 | | E(HARM)=0.000 E(CDIH)=4.079 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 1700 steps ----------------------------- | E(kin)+E(total)=-5969.902 E(kin)=12482.680 temperature=499.370 | | Etotal =-18452.583 grad(E)=35.894 E(BOND)=4706.584 E(ANGL)=3746.261 | | E(DIHE)=2496.511 E(IMPR)=310.035 E(VDW )=973.188 E(ELEC)=-30781.417 | | E(HARM)=0.000 E(CDIH)=25.838 E(NCS )=0.000 E(NOE )=70.417 | | 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 1700 steps ----------------------- | E(kin)+E(total)=668.535 E(kin)=86.479 temperature=3.460 | | Etotal =627.424 grad(E)=0.476 E(BOND)=84.357 E(ANGL)=105.199 | | E(DIHE)=24.165 E(IMPR)=19.282 E(VDW )=304.409 E(ELEC)=789.422 | | E(HARM)=0.000 E(CDIH)=6.399 E(NCS )=0.000 E(NOE )=9.825 | | 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 1088653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-5506.034 E(kin)=12551.249 temperature=502.113 | | Etotal =-18057.283 grad(E)=35.944 E(BOND)=4636.393 E(ANGL)=3717.080 | | E(DIHE)=2477.888 E(IMPR)=317.119 E(VDW )=797.342 E(ELEC)=-30079.734 | | E(HARM)=0.000 E(CDIH)=22.864 E(NCS )=0.000 E(NOE )=53.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5568.263 E(kin)=12488.286 temperature=499.594 | | Etotal =-18056.549 grad(E)=36.005 E(BOND)=4671.839 E(ANGL)=3753.579 | | E(DIHE)=2490.072 E(IMPR)=317.873 E(VDW )=848.497 E(ELEC)=-30229.988 | | E(HARM)=0.000 E(CDIH)=21.543 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 50 steps ----------------------- | E(kin)+E(total)=48.876 E(kin)=66.627 temperature=2.665 | | Etotal =77.828 grad(E)=0.146 E(BOND)=68.511 E(ANGL)=61.312 | | E(DIHE)=7.124 E(IMPR)=5.145 E(VDW )=26.937 E(ELEC)=104.573 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=9.291 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5958.427 E(kin)=12482.841 temperature=499.376 | | Etotal =-18441.267 grad(E)=35.897 E(BOND)=4705.592 E(ANGL)=3746.471 | | E(DIHE)=2496.327 E(IMPR)=310.259 E(VDW )=969.626 E(ELEC)=-30765.662 | | E(HARM)=0.000 E(CDIH)=25.715 E(NCS )=0.000 E(NOE )=70.406 | | 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 1750 steps ----------------------- | E(kin)+E(total)=662.356 E(kin)=85.980 temperature=3.440 | | Etotal =622.045 grad(E)=0.470 E(BOND)=84.145 E(ANGL)=104.209 | | E(DIHE)=23.872 E(IMPR)=19.069 E(VDW )=300.782 E(ELEC)=783.667 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=9.810 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-5737.397 E(kin)=12623.527 temperature=505.004 | | Etotal =-18360.924 grad(E)=35.704 E(BOND)=4627.428 E(ANGL)=3693.939 | | E(DIHE)=2477.112 E(IMPR)=318.273 E(VDW )=860.462 E(ELEC)=-30420.198 | | E(HARM)=0.000 E(CDIH)=27.000 E(NCS )=0.000 E(NOE )=55.060 | | 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)=-5595.145 E(kin)=12528.039 temperature=501.184 | | Etotal =-18123.184 grad(E)=36.015 E(BOND)=4675.861 E(ANGL)=3727.841 | | E(DIHE)=2471.263 E(IMPR)=319.154 E(VDW )=862.920 E(ELEC)=-30270.735 | | E(HARM)=0.000 E(CDIH)=25.534 E(NCS )=0.000 E(NOE )=64.979 | | 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)=77.578 E(kin)=72.740 temperature=2.910 | | Etotal =111.584 grad(E)=0.151 E(BOND)=71.888 E(ANGL)=46.418 | | E(DIHE)=13.770 E(IMPR)=7.617 E(VDW )=30.872 E(ELEC)=104.889 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=6.904 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-5948.336 E(kin)=12484.096 temperature=499.426 | | Etotal =-18432.432 grad(E)=35.901 E(BOND)=4704.766 E(ANGL)=3745.953 | | E(DIHE)=2495.631 E(IMPR)=310.506 E(VDW )=966.662 E(ELEC)=-30751.914 | | E(HARM)=0.000 E(CDIH)=25.710 E(NCS )=0.000 E(NOE )=70.255 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=655.942 E(kin)=85.962 temperature=3.439 | | Etotal =615.849 grad(E)=0.464 E(BOND)=83.971 E(ANGL)=103.088 | | E(DIHE)=24.005 E(IMPR)=18.901 E(VDW )=297.137 E(ELEC)=777.171 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=9.782 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1089110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-5727.089 E(kin)=12479.111 temperature=499.227 | | Etotal =-18206.200 grad(E)=36.007 E(BOND)=4638.657 E(ANGL)=3722.609 | | E(DIHE)=2494.425 E(IMPR)=314.848 E(VDW )=849.245 E(ELEC)=-30325.310 | | E(HARM)=0.000 E(CDIH)=28.058 E(NCS )=0.000 E(NOE )=71.268 | | 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)=-5805.055 E(kin)=12494.469 temperature=499.841 | | Etotal =-18299.524 grad(E)=35.848 E(BOND)=4629.804 E(ANGL)=3734.308 | | E(DIHE)=2484.615 E(IMPR)=320.958 E(VDW )=860.716 E(ELEC)=-30417.404 | | E(HARM)=0.000 E(CDIH)=24.010 E(NCS )=0.000 E(NOE )=63.468 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.731 E(kin)=58.436 temperature=2.338 | | Etotal =75.765 grad(E)=0.142 E(BOND)=49.858 E(ANGL)=44.885 | | E(DIHE)=13.535 E(IMPR)=7.848 E(VDW )=32.370 E(ELEC)=60.134 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=3.882 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-5944.463 E(kin)=12484.376 temperature=499.437 | | Etotal =-18428.840 grad(E)=35.899 E(BOND)=4702.740 E(ANGL)=3745.638 | | E(DIHE)=2495.333 E(IMPR)=310.788 E(VDW )=963.798 E(ELEC)=-30742.873 | | E(HARM)=0.000 E(CDIH)=25.664 E(NCS )=0.000 E(NOE )=70.072 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=647.488 E(kin)=85.351 temperature=3.414 | | Etotal =607.979 grad(E)=0.459 E(BOND)=84.116 E(ANGL)=101.970 | | E(DIHE)=23.850 E(IMPR)=18.766 E(VDW )=293.646 E(ELEC)=768.577 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=9.733 | | 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 1089499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-5605.204 E(kin)=12494.607 temperature=499.847 | | Etotal =-18099.811 grad(E)=36.012 E(BOND)=4636.252 E(ANGL)=3693.459 | | E(DIHE)=2493.806 E(IMPR)=311.506 E(VDW )=752.183 E(ELEC)=-30071.234 | | E(HARM)=0.000 E(CDIH)=25.724 E(NCS )=0.000 E(NOE )=58.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5670.522 E(kin)=12482.599 temperature=499.366 | | Etotal =-18153.121 grad(E)=35.926 E(BOND)=4653.155 E(ANGL)=3710.210 | | E(DIHE)=2500.909 E(IMPR)=318.260 E(VDW )=805.530 E(ELEC)=-30234.207 | | E(HARM)=0.000 E(CDIH)=25.266 E(NCS )=0.000 E(NOE )=67.756 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.366 E(kin)=45.929 temperature=1.837 | | Etotal =56.073 grad(E)=0.134 E(BOND)=47.479 E(ANGL)=59.232 | | E(DIHE)=7.591 E(IMPR)=9.326 E(VDW )=29.260 E(ELEC)=91.890 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=6.256 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-5937.254 E(kin)=12484.330 temperature=499.436 | | Etotal =-18421.584 grad(E)=35.900 E(BOND)=4701.435 E(ANGL)=3744.706 | | E(DIHE)=2495.480 E(IMPR)=310.985 E(VDW )=959.633 E(ELEC)=-30729.487 | | E(HARM)=0.000 E(CDIH)=25.653 E(NCS )=0.000 E(NOE )=70.011 | | 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 1900 steps ----------------------- | E(kin)+E(total)=640.436 E(kin)=84.550 temperature=3.382 | | Etotal =601.616 grad(E)=0.453 E(BOND)=83.736 E(ANGL)=101.236 | | E(DIHE)=23.583 E(IMPR)=18.617 E(VDW )=290.900 E(ELEC)=762.901 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=9.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-5665.264 E(kin)=12507.745 temperature=500.372 | | Etotal =-18173.010 grad(E)=35.871 E(BOND)=4580.555 E(ANGL)=3776.906 | | E(DIHE)=2479.769 E(IMPR)=329.061 E(VDW )=889.697 E(ELEC)=-30316.874 | | E(HARM)=0.000 E(CDIH)=24.640 E(NCS )=0.000 E(NOE )=63.237 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5588.643 E(kin)=12507.864 temperature=500.377 | | Etotal =-18096.506 grad(E)=35.944 E(BOND)=4657.635 E(ANGL)=3703.659 | | E(DIHE)=2495.933 E(IMPR)=324.848 E(VDW )=824.032 E(ELEC)=-30193.059 | | E(HARM)=0.000 E(CDIH)=24.907 E(NCS )=0.000 E(NOE )=65.539 | | 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)=47.104 E(kin)=66.046 temperature=2.642 | | Etotal =80.774 grad(E)=0.154 E(BOND)=64.948 E(ANGL)=55.728 | | E(DIHE)=10.377 E(IMPR)=8.707 E(VDW )=39.618 E(ELEC)=81.686 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=8.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-5928.315 E(kin)=12484.933 temperature=499.460 | | Etotal =-18413.248 grad(E)=35.901 E(BOND)=4700.312 E(ANGL)=3743.654 | | E(DIHE)=2495.492 E(IMPR)=311.340 E(VDW )=956.156 E(ELEC)=-30715.732 | | E(HARM)=0.000 E(CDIH)=25.634 E(NCS )=0.000 E(NOE )=69.896 | | 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 1950 steps ----------------------- | E(kin)+E(total)=634.614 E(kin)=84.209 temperature=3.369 | | Etotal =596.212 grad(E)=0.448 E(BOND)=83.594 E(ANGL)=100.537 | | E(DIHE)=23.338 E(IMPR)=18.560 E(VDW )=288.015 E(ELEC)=757.928 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=9.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-5654.965 E(kin)=12496.519 temperature=499.923 | | Etotal =-18151.484 grad(E)=35.851 E(BOND)=4611.558 E(ANGL)=3724.552 | | E(DIHE)=2508.419 E(IMPR)=318.066 E(VDW )=799.001 E(ELEC)=-30215.291 | | E(HARM)=0.000 E(CDIH)=30.222 E(NCS )=0.000 E(NOE )=71.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5694.624 E(kin)=12496.553 temperature=499.925 | | Etotal =-18191.178 grad(E)=35.873 E(BOND)=4637.715 E(ANGL)=3712.262 | | E(DIHE)=2482.225 E(IMPR)=331.698 E(VDW )=819.236 E(ELEC)=-30260.811 | | E(HARM)=0.000 E(CDIH)=27.241 E(NCS )=0.000 E(NOE )=59.256 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.641 E(kin)=57.432 temperature=2.298 | | Etotal =71.081 grad(E)=0.133 E(BOND)=43.056 E(ANGL)=37.687 | | E(DIHE)=16.827 E(IMPR)=7.703 E(VDW )=21.226 E(ELEC)=49.937 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=9.515 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-5922.473 E(kin)=12485.224 temperature=499.471 | | Etotal =-18407.697 grad(E)=35.900 E(BOND)=4698.747 E(ANGL)=3742.869 | | E(DIHE)=2495.160 E(IMPR)=311.849 E(VDW )=952.733 E(ELEC)=-30704.359 | | E(HARM)=0.000 E(CDIH)=25.674 E(NCS )=0.000 E(NOE )=69.630 | | 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 2000 steps ----------------------- | E(kin)+E(total)=627.740 E(kin)=83.663 temperature=3.347 | | Etotal =589.840 grad(E)=0.443 E(BOND)=83.398 E(ANGL)=99.572 | | E(DIHE)=23.290 E(IMPR)=18.640 E(VDW )=285.214 E(ELEC)=751.798 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=9.802 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8386 SELRPN: 0 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.01463 0.02511 -0.01802 ang. mom. [amu A/ps] : 49080.21870 862790.46739 420464.42220 kin. ener. [Kcal/mol] : 0.58604 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 21258 exclusions, 7197 interactions(1-4) and 14061 GB exclusions NBONDS: found 1089163 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)=-1467.409 E(kin)=12638.576 temperature=505.606 | | Etotal =-14105.985 grad(E)=45.904 E(BOND)=6767.966 E(ANGL)=3814.136 | | E(DIHE)=4180.699 E(IMPR)=445.292 E(VDW )=799.001 E(ELEC)=-30215.291 | | E(HARM)=0.000 E(CDIH)=30.222 E(NCS )=0.000 E(NOE )=71.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1089430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3860.736 E(kin)=12484.812 temperature=499.455 | | Etotal =-16345.548 grad(E)=39.828 E(BOND)=4851.112 E(ANGL)=3692.144 | | E(DIHE)=3992.889 E(IMPR)=391.442 E(VDW )=864.336 E(ELEC)=-30248.393 | | E(HARM)=0.000 E(CDIH)=27.639 E(NCS )=0.000 E(NOE )=83.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3348.578 E(kin)=12771.804 temperature=510.936 | | Etotal =-16120.382 grad(E)=40.259 E(BOND)=4961.614 E(ANGL)=3713.627 | | E(DIHE)=4012.489 E(IMPR)=427.536 E(VDW )=819.858 E(ELEC)=-30160.976 | | E(HARM)=0.000 E(CDIH)=30.740 E(NCS )=0.000 E(NOE )=74.729 | | 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)=581.929 E(kin)=402.048 temperature=16.084 | | Etotal =357.656 grad(E)=1.199 E(BOND)=235.296 E(ANGL)=124.533 | | E(DIHE)=56.811 E(IMPR)=15.489 E(VDW )=30.941 E(ELEC)=57.645 | | E(HARM)=0.000 E(CDIH)=7.260 E(NCS )=0.000 E(NOE )=8.862 | | 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 1089655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3662.491 E(kin)=12438.431 temperature=497.599 | | Etotal =-16100.922 grad(E)=40.151 E(BOND)=4848.648 E(ANGL)=3705.525 | | E(DIHE)=3954.229 E(IMPR)=385.363 E(VDW )=875.459 E(ELEC)=-30000.043 | | E(HARM)=0.000 E(CDIH)=46.688 E(NCS )=0.000 E(NOE )=83.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3848.109 E(kin)=12474.515 temperature=499.043 | | Etotal =-16322.624 grad(E)=39.794 E(BOND)=4846.297 E(ANGL)=3645.494 | | E(DIHE)=3981.214 E(IMPR)=392.186 E(VDW )=848.562 E(ELEC)=-30131.807 | | E(HARM)=0.000 E(CDIH)=25.194 E(NCS )=0.000 E(NOE )=70.236 | | 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)=67.049 E(kin)=111.937 temperature=4.478 | | Etotal =138.947 grad(E)=0.205 E(BOND)=101.095 E(ANGL)=58.457 | | E(DIHE)=14.469 E(IMPR)=8.424 E(VDW )=43.455 E(ELEC)=72.567 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=7.946 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3598.344 E(kin)=12623.160 temperature=504.989 | | Etotal =-16221.503 grad(E)=40.027 E(BOND)=4903.956 E(ANGL)=3679.560 | | E(DIHE)=3996.851 E(IMPR)=409.861 E(VDW )=834.210 E(ELEC)=-30146.391 | | E(HARM)=0.000 E(CDIH)=27.967 E(NCS )=0.000 E(NOE )=72.483 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=483.685 E(kin)=330.426 temperature=13.219 | | Etotal =289.547 grad(E)=0.891 E(BOND)=190.044 E(ANGL)=103.070 | | E(DIHE)=44.305 E(IMPR)=21.630 E(VDW )=40.359 E(ELEC)=67.135 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=8.711 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3825.942 E(kin)=12623.840 temperature=505.017 | | Etotal =-16449.782 grad(E)=39.394 E(BOND)=4697.528 E(ANGL)=3668.956 | | E(DIHE)=3926.776 E(IMPR)=390.342 E(VDW )=902.873 E(ELEC)=-30136.014 | | E(HARM)=0.000 E(CDIH)=24.138 E(NCS )=0.000 E(NOE )=75.619 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3761.786 E(kin)=12522.181 temperature=500.950 | | Etotal =-16283.967 grad(E)=39.756 E(BOND)=4828.707 E(ANGL)=3650.617 | | E(DIHE)=3931.784 E(IMPR)=383.812 E(VDW )=885.775 E(ELEC)=-30067.624 | | E(HARM)=0.000 E(CDIH)=30.203 E(NCS )=0.000 E(NOE )=72.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.811 E(kin)=106.781 temperature=4.272 | | Etotal =109.770 grad(E)=0.358 E(BOND)=84.288 E(ANGL)=63.775 | | E(DIHE)=10.833 E(IMPR)=8.459 E(VDW )=34.875 E(ELEC)=38.380 | | E(HARM)=0.000 E(CDIH)=6.189 E(NCS )=0.000 E(NOE )=5.856 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3652.824 E(kin)=12589.500 temperature=503.643 | | Etotal =-16242.324 grad(E)=39.936 E(BOND)=4878.873 E(ANGL)=3669.913 | | E(DIHE)=3975.162 E(IMPR)=401.178 E(VDW )=851.399 E(ELEC)=-30120.136 | | E(HARM)=0.000 E(CDIH)=28.712 E(NCS )=0.000 E(NOE )=72.575 | | 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)=403.279 E(kin)=280.810 temperature=11.234 | | Etotal =246.526 grad(E)=0.767 E(BOND)=166.446 E(ANGL)=92.866 | | E(DIHE)=47.839 E(IMPR)=22.058 E(VDW )=45.631 E(ELEC)=69.818 | | E(HARM)=0.000 E(CDIH)=6.725 E(NCS )=0.000 E(NOE )=7.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3918.649 E(kin)=12440.865 temperature=497.697 | | Etotal =-16359.514 grad(E)=39.443 E(BOND)=4730.021 E(ANGL)=3710.451 | | E(DIHE)=3944.304 E(IMPR)=394.769 E(VDW )=843.170 E(ELEC)=-30096.784 | | E(HARM)=0.000 E(CDIH)=25.058 E(NCS )=0.000 E(NOE )=89.497 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3857.769 E(kin)=12505.399 temperature=500.278 | | Etotal =-16363.168 grad(E)=39.685 E(BOND)=4811.022 E(ANGL)=3670.274 | | E(DIHE)=3928.699 E(IMPR)=392.717 E(VDW )=899.087 E(ELEC)=-30170.814 | | E(HARM)=0.000 E(CDIH)=29.921 E(NCS )=0.000 E(NOE )=75.925 | | 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 50 steps ----------------------- | E(kin)+E(total)=61.966 E(kin)=78.486 temperature=3.140 | | Etotal =95.412 grad(E)=0.204 E(BOND)=73.056 E(ANGL)=60.908 | | E(DIHE)=15.002 E(IMPR)=7.208 E(VDW )=28.524 E(ELEC)=49.197 | | E(HARM)=0.000 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=5.864 | | 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)=-3704.061 E(kin)=12568.475 temperature=502.802 | | Etotal =-16272.535 grad(E)=39.873 E(BOND)=4861.910 E(ANGL)=3670.003 | | E(DIHE)=3963.547 E(IMPR)=399.063 E(VDW )=863.321 E(ELEC)=-30132.805 | | E(HARM)=0.000 E(CDIH)=29.014 E(NCS )=0.000 E(NOE )=73.413 | | 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 200 steps ----------------------- | E(kin)+E(total)=361.678 E(kin)=249.012 temperature=9.962 | | Etotal =224.934 grad(E)=0.681 E(BOND)=151.577 E(ANGL)=85.998 | | E(DIHE)=46.663 E(IMPR)=19.782 E(VDW )=46.813 E(ELEC)=68.866 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=7.565 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.00846 -0.00637 -0.02439 ang. mom. [amu A/ps] : 240025.86820 206354.79407 576834.53809 kin. ener. [Kcal/mol] : 0.35418 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-4269.763 E(kin)=11936.520 temperature=477.520 | | Etotal =-16206.284 grad(E)=38.733 E(BOND)=4622.747 E(ANGL)=3813.049 | | E(DIHE)=3944.304 E(IMPR)=552.677 E(VDW )=843.170 E(ELEC)=-30096.784 | | E(HARM)=0.000 E(CDIH)=25.058 E(NCS )=0.000 E(NOE )=89.497 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5165.202 E(kin)=11801.082 temperature=472.102 | | Etotal =-16966.284 grad(E)=36.620 E(BOND)=4257.114 E(ANGL)=3439.898 | | E(DIHE)=3911.608 E(IMPR)=445.813 E(VDW )=879.512 E(ELEC)=-29991.036 | | E(HARM)=0.000 E(CDIH)=21.896 E(NCS )=0.000 E(NOE )=68.912 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5007.851 E(kin)=11975.728 temperature=479.089 | | Etotal =-16983.579 grad(E)=36.506 E(BOND)=4247.161 E(ANGL)=3444.865 | | E(DIHE)=3918.618 E(IMPR)=461.210 E(VDW )=846.751 E(ELEC)=-30005.384 | | E(HARM)=0.000 E(CDIH)=25.536 E(NCS )=0.000 E(NOE )=77.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.225 E(kin)=173.327 temperature=6.934 | | Etotal =142.489 grad(E)=0.616 E(BOND)=107.120 E(ANGL)=68.108 | | E(DIHE)=15.210 E(IMPR)=25.066 E(VDW )=37.711 E(ELEC)=49.578 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=9.139 | | 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 1088942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5043.850 E(kin)=11959.256 temperature=478.430 | | Etotal =-17003.106 grad(E)=36.537 E(BOND)=4262.083 E(ANGL)=3438.975 | | E(DIHE)=3939.606 E(IMPR)=454.508 E(VDW )=671.740 E(ELEC)=-29856.855 | | E(HARM)=0.000 E(CDIH)=15.261 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5077.362 E(kin)=11862.420 temperature=474.556 | | Etotal =-16939.782 grad(E)=36.470 E(BOND)=4234.343 E(ANGL)=3409.938 | | E(DIHE)=3919.441 E(IMPR)=452.598 E(VDW )=814.629 E(ELEC)=-29873.381 | | E(HARM)=0.000 E(CDIH)=23.875 E(NCS )=0.000 E(NOE )=78.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.722 E(kin)=69.188 temperature=2.768 | | Etotal =81.061 grad(E)=0.191 E(BOND)=44.072 E(ANGL)=63.548 | | E(DIHE)=9.466 E(IMPR)=9.684 E(VDW )=53.803 E(ELEC)=62.371 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=6.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5042.607 E(kin)=11919.074 temperature=476.823 | | Etotal =-16961.681 grad(E)=36.488 E(BOND)=4240.752 E(ANGL)=3427.402 | | E(DIHE)=3919.029 E(IMPR)=456.904 E(VDW )=830.690 E(ELEC)=-29939.383 | | E(HARM)=0.000 E(CDIH)=24.706 E(NCS )=0.000 E(NOE )=78.219 | | E(COUP)=0.000 E(CARB)=0.000 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)=167.719 E(kin)=143.612 temperature=5.745 | | Etotal =117.968 grad(E)=0.456 E(BOND)=82.156 E(ANGL)=68.143 | | E(DIHE)=12.674 E(IMPR)=19.483 E(VDW )=49.157 E(ELEC)=86.777 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=8.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4991.256 E(kin)=11934.826 temperature=477.453 | | Etotal =-16926.082 grad(E)=36.368 E(BOND)=4223.312 E(ANGL)=3441.122 | | E(DIHE)=3918.454 E(IMPR)=478.273 E(VDW )=802.610 E(ELEC)=-29905.538 | | E(HARM)=0.000 E(CDIH)=20.965 E(NCS )=0.000 E(NOE )=94.719 | | 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)=-4994.380 E(kin)=11864.536 temperature=474.641 | | Etotal =-16858.916 grad(E)=36.524 E(BOND)=4232.785 E(ANGL)=3437.166 | | E(DIHE)=3924.266 E(IMPR)=474.831 E(VDW )=723.195 E(ELEC)=-29753.733 | | E(HARM)=0.000 E(CDIH)=23.325 E(NCS )=0.000 E(NOE )=79.249 | | 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)=56.477 E(kin)=56.835 temperature=2.274 | | Etotal =70.591 grad(E)=0.136 E(BOND)=39.835 E(ANGL)=36.543 | | E(DIHE)=11.670 E(IMPR)=8.078 E(VDW )=39.675 E(ELEC)=78.865 | | E(HARM)=0.000 E(CDIH)=3.823 E(NCS )=0.000 E(NOE )=8.543 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5026.531 E(kin)=11900.895 temperature=476.095 | | Etotal =-16927.426 grad(E)=36.500 E(BOND)=4238.097 E(ANGL)=3430.657 | | E(DIHE)=3920.775 E(IMPR)=462.880 E(VDW )=794.858 E(ELEC)=-29877.499 | | E(HARM)=0.000 E(CDIH)=24.245 E(NCS )=0.000 E(NOE )=78.562 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.595 E(kin)=124.448 temperature=4.979 | | Etotal =115.263 grad(E)=0.381 E(BOND)=71.013 E(ANGL)=59.682 | | E(DIHE)=12.593 E(IMPR)=18.607 E(VDW )=68.582 E(ELEC)=121.460 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=8.282 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1086476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5113.161 E(kin)=11866.473 temperature=474.718 | | Etotal =-16979.634 grad(E)=36.388 E(BOND)=4217.128 E(ANGL)=3441.743 | | E(DIHE)=3945.629 E(IMPR)=442.661 E(VDW )=901.825 E(ELEC)=-30015.563 | | E(HARM)=0.000 E(CDIH)=26.176 E(NCS )=0.000 E(NOE )=60.768 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5063.419 E(kin)=11888.345 temperature=475.593 | | Etotal =-16951.764 grad(E)=36.429 E(BOND)=4219.802 E(ANGL)=3433.613 | | E(DIHE)=3929.349 E(IMPR)=458.864 E(VDW )=849.283 E(ELEC)=-29941.767 | | E(HARM)=0.000 E(CDIH)=26.540 E(NCS )=0.000 E(NOE )=72.552 | | 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)=46.921 E(kin)=38.410 temperature=1.537 | | Etotal =56.033 grad(E)=0.130 E(BOND)=41.953 E(ANGL)=31.535 | | E(DIHE)=15.543 E(IMPR)=7.231 E(VDW )=22.090 E(ELEC)=43.211 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=16.308 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5035.753 E(kin)=11897.758 temperature=475.970 | | Etotal =-16933.511 grad(E)=36.482 E(BOND)=4233.523 E(ANGL)=3431.396 | | E(DIHE)=3922.918 E(IMPR)=461.876 E(VDW )=808.465 E(ELEC)=-29893.566 | | E(HARM)=0.000 E(CDIH)=24.819 E(NCS )=0.000 E(NOE )=77.059 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.710 E(kin)=109.607 temperature=4.385 | | Etotal =104.212 grad(E)=0.338 E(BOND)=65.459 E(ANGL)=54.053 | | E(DIHE)=13.897 E(IMPR)=16.606 E(VDW )=64.846 E(ELEC)=110.931 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=11.168 | | 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] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.00590 -0.02071 0.02227 ang. mom. [amu A/ps] :-157880.97655 371464.22977-417293.41515 kin. ener. [Kcal/mol] : 0.48093 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-5561.313 E(kin)=11231.785 temperature=449.328 | | Etotal =-16793.098 grad(E)=35.921 E(BOND)=4137.006 E(ANGL)=3531.337 | | E(DIHE)=3945.629 E(IMPR)=619.725 E(VDW )=901.825 E(ELEC)=-30015.563 | | E(HARM)=0.000 E(CDIH)=26.176 E(NCS )=0.000 E(NOE )=60.768 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1084597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6191.862 E(kin)=11238.756 temperature=449.606 | | Etotal =-17430.618 grad(E)=34.259 E(BOND)=3897.136 E(ANGL)=3173.552 | | E(DIHE)=3907.584 E(IMPR)=516.725 E(VDW )=737.972 E(ELEC)=-29768.167 | | E(HARM)=0.000 E(CDIH)=16.301 E(NCS )=0.000 E(NOE )=88.277 | | 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)=-6056.868 E(kin)=11323.058 temperature=452.979 | | Etotal =-17379.927 grad(E)=34.392 E(BOND)=3885.922 E(ANGL)=3212.321 | | E(DIHE)=3926.306 E(IMPR)=546.939 E(VDW )=820.317 E(ELEC)=-29870.641 | | E(HARM)=0.000 E(CDIH)=25.837 E(NCS )=0.000 E(NOE )=73.072 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.715 E(kin)=114.669 temperature=4.587 | | Etotal =126.950 grad(E)=0.430 E(BOND)=57.222 E(ANGL)=72.396 | | E(DIHE)=17.476 E(IMPR)=29.019 E(VDW )=74.063 E(ELEC)=83.038 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=10.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6226.135 E(kin)=11180.855 temperature=447.290 | | Etotal =-17406.990 grad(E)=34.183 E(BOND)=3923.058 E(ANGL)=3128.600 | | E(DIHE)=3954.128 E(IMPR)=495.184 E(VDW )=805.344 E(ELEC)=-29806.839 | | E(HARM)=0.000 E(CDIH)=20.370 E(NCS )=0.000 E(NOE )=73.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6208.789 E(kin)=11250.013 temperature=450.057 | | Etotal =-17458.802 grad(E)=34.272 E(BOND)=3870.960 E(ANGL)=3147.481 | | E(DIHE)=3928.589 E(IMPR)=519.265 E(VDW )=842.900 E(ELEC)=-29867.451 | | E(HARM)=0.000 E(CDIH)=21.913 E(NCS )=0.000 E(NOE )=77.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.215 E(kin)=59.039 temperature=2.362 | | Etotal =59.348 grad(E)=0.214 E(BOND)=50.823 E(ANGL)=48.462 | | E(DIHE)=12.793 E(IMPR)=11.368 E(VDW )=54.223 E(ELEC)=61.139 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=8.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6132.829 E(kin)=11286.536 temperature=451.518 | | Etotal =-17419.364 grad(E)=34.332 E(BOND)=3878.441 E(ANGL)=3179.901 | | E(DIHE)=3927.448 E(IMPR)=533.102 E(VDW )=831.609 E(ELEC)=-29869.046 | | E(HARM)=0.000 E(CDIH)=23.875 E(NCS )=0.000 E(NOE )=75.306 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.597 E(kin)=98.240 temperature=3.930 | | Etotal =106.651 grad(E)=0.345 E(BOND)=54.632 E(ANGL)=69.612 | | E(DIHE)=15.357 E(IMPR)=26.021 E(VDW )=65.880 E(ELEC)=72.933 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=9.713 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1086243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6357.706 E(kin)=11226.996 temperature=449.136 | | Etotal =-17584.702 grad(E)=34.133 E(BOND)=3908.013 E(ANGL)=3080.769 | | E(DIHE)=3939.279 E(IMPR)=519.057 E(VDW )=962.593 E(ELEC)=-30087.257 | | E(HARM)=0.000 E(CDIH)=17.595 E(NCS )=0.000 E(NOE )=75.249 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6286.234 E(kin)=11266.409 temperature=450.713 | | Etotal =-17552.643 grad(E)=34.205 E(BOND)=3864.695 E(ANGL)=3150.851 | | E(DIHE)=3929.456 E(IMPR)=510.659 E(VDW )=901.633 E(ELEC)=-30014.490 | | E(HARM)=0.000 E(CDIH)=21.779 E(NCS )=0.000 E(NOE )=82.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.006 E(kin)=53.211 temperature=2.129 | | Etotal =60.990 grad(E)=0.163 E(BOND)=48.836 E(ANGL)=43.607 | | E(DIHE)=10.950 E(IMPR)=11.939 E(VDW )=67.579 E(ELEC)=101.611 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=5.602 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6183.964 E(kin)=11279.827 temperature=451.249 | | Etotal =-17463.791 grad(E)=34.289 E(BOND)=3873.859 E(ANGL)=3170.218 | | E(DIHE)=3928.117 E(IMPR)=525.621 E(VDW )=854.950 E(ELEC)=-29917.527 | | E(HARM)=0.000 E(CDIH)=23.176 E(NCS )=0.000 E(NOE )=77.796 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.051 E(kin)=86.417 temperature=3.457 | | Etotal =113.006 grad(E)=0.303 E(BOND)=53.167 E(ANGL)=63.655 | | E(DIHE)=14.075 E(IMPR)=24.715 E(VDW )=74.199 E(ELEC)=108.114 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=9.260 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1086151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6253.388 E(kin)=11146.286 temperature=445.907 | | Etotal =-17399.674 grad(E)=34.340 E(BOND)=3813.436 E(ANGL)=3214.930 | | E(DIHE)=3940.092 E(IMPR)=519.925 E(VDW )=724.705 E(ELEC)=-29727.777 | | E(HARM)=0.000 E(CDIH)=22.794 E(NCS )=0.000 E(NOE )=92.220 | | 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)=-6327.527 E(kin)=11234.068 temperature=449.419 | | Etotal =-17561.595 grad(E)=34.155 E(BOND)=3850.010 E(ANGL)=3168.933 | | E(DIHE)=3917.237 E(IMPR)=510.764 E(VDW )=820.763 E(ELEC)=-29930.812 | | E(HARM)=0.000 E(CDIH)=22.257 E(NCS )=0.000 E(NOE )=79.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.442 E(kin)=52.608 temperature=2.105 | | Etotal =64.977 grad(E)=0.214 E(BOND)=42.571 E(ANGL)=39.680 | | E(DIHE)=14.130 E(IMPR)=14.113 E(VDW )=62.587 E(ELEC)=70.884 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=7.055 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6219.855 E(kin)=11268.387 temperature=450.792 | | Etotal =-17488.242 grad(E)=34.256 E(BOND)=3867.897 E(ANGL)=3169.896 | | E(DIHE)=3925.397 E(IMPR)=521.907 E(VDW )=846.403 E(ELEC)=-29920.849 | | E(HARM)=0.000 E(CDIH)=22.946 E(NCS )=0.000 E(NOE )=78.160 | | 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 200 steps ----------------------- | E(kin)+E(total)=137.651 E(kin)=81.765 temperature=3.271 | | Etotal =111.476 grad(E)=0.289 E(BOND)=51.766 E(ANGL)=58.591 | | E(DIHE)=14.855 E(IMPR)=23.437 E(VDW )=72.990 E(ELEC)=100.278 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=8.784 | | 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] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.00346 0.00181 -0.00778 ang. mom. [amu A/ps] : -49732.77084-508079.10561 327986.26037 kin. ener. [Kcal/mol] : 0.03797 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-6587.615 E(kin)=10585.258 temperature=423.463 | | Etotal =-17172.873 grad(E)=34.003 E(BOND)=3746.308 E(ANGL)=3300.890 | | E(DIHE)=3940.092 E(IMPR)=727.896 E(VDW )=724.705 E(ELEC)=-29727.777 | | E(HARM)=0.000 E(CDIH)=22.794 E(NCS )=0.000 E(NOE )=92.220 | | 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 1086009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7334.703 E(kin)=10621.990 temperature=424.933 | | Etotal =-17956.692 grad(E)=32.874 E(BOND)=3530.197 E(ANGL)=2942.838 | | E(DIHE)=3931.605 E(IMPR)=529.895 E(VDW )=790.527 E(ELEC)=-29779.908 | | E(HARM)=0.000 E(CDIH)=21.515 E(NCS )=0.000 E(NOE )=76.637 | | 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)=-7130.797 E(kin)=10713.982 temperature=428.613 | | Etotal =-17844.779 grad(E)=33.128 E(BOND)=3629.308 E(ANGL)=3005.262 | | E(DIHE)=3919.821 E(IMPR)=582.201 E(VDW )=756.702 E(ELEC)=-29838.896 | | E(HARM)=0.000 E(CDIH)=21.619 E(NCS )=0.000 E(NOE )=79.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=238.460 E(kin)=99.232 temperature=3.970 | | Etotal =177.134 grad(E)=0.247 E(BOND)=66.986 E(ANGL)=70.172 | | E(DIHE)=13.254 E(IMPR)=45.599 E(VDW )=25.623 E(ELEC)=56.491 | | E(HARM)=0.000 E(CDIH)=3.190 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 | ------------------------------------------------------------------------------- NBONDS: found 1086240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7425.151 E(kin)=10726.011 temperature=429.094 | | Etotal =-18151.162 grad(E)=32.634 E(BOND)=3550.139 E(ANGL)=2916.503 | | E(DIHE)=3923.821 E(IMPR)=502.138 E(VDW )=919.748 E(ELEC)=-30049.305 | | E(HARM)=0.000 E(CDIH)=24.308 E(NCS )=0.000 E(NOE )=61.487 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7348.055 E(kin)=10637.119 temperature=425.538 | | Etotal =-17985.174 grad(E)=32.964 E(BOND)=3607.069 E(ANGL)=2967.938 | | E(DIHE)=3939.889 E(IMPR)=521.558 E(VDW )=847.119 E(ELEC)=-29966.389 | | E(HARM)=0.000 E(CDIH)=20.259 E(NCS )=0.000 E(NOE )=77.384 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.245 E(kin)=72.580 temperature=2.904 | | Etotal =84.666 grad(E)=0.326 E(BOND)=70.824 E(ANGL)=44.034 | | E(DIHE)=8.779 E(IMPR)=11.291 E(VDW )=77.707 E(ELEC)=103.699 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=7.615 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7239.426 E(kin)=10675.550 temperature=427.075 | | Etotal =-17914.976 grad(E)=33.046 E(BOND)=3618.189 E(ANGL)=2986.600 | | E(DIHE)=3929.855 E(IMPR)=551.879 E(VDW )=801.910 E(ELEC)=-29902.642 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=78.293 | | 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 100 steps ----------------------- | E(kin)+E(total)=201.952 E(kin)=95.050 temperature=3.802 | | Etotal =155.564 grad(E)=0.301 E(BOND)=69.823 E(ANGL)=61.480 | | E(DIHE)=15.068 E(IMPR)=44.975 E(VDW )=73.425 E(ELEC)=105.052 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=7.904 | | 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 1087016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7349.418 E(kin)=10779.898 temperature=431.250 | | Etotal =-18129.316 grad(E)=32.724 E(BOND)=3490.827 E(ANGL)=2959.643 | | E(DIHE)=3949.092 E(IMPR)=535.087 E(VDW )=860.691 E(ELEC)=-30027.009 | | E(HARM)=0.000 E(CDIH)=18.016 E(NCS )=0.000 E(NOE )=84.336 | | 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)=-7403.400 E(kin)=10616.363 temperature=424.708 | | Etotal =-18019.764 grad(E)=32.868 E(BOND)=3605.373 E(ANGL)=2985.716 | | E(DIHE)=3926.222 E(IMPR)=519.574 E(VDW )=895.289 E(ELEC)=-30044.467 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=71.190 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.161 E(kin)=68.187 temperature=2.728 | | Etotal =88.699 grad(E)=0.255 E(BOND)=61.748 E(ANGL)=51.012 | | E(DIHE)=12.614 E(IMPR)=9.761 E(VDW )=27.993 E(ELEC)=37.370 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=8.846 | | 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)=-7294.084 E(kin)=10655.821 temperature=426.286 | | Etotal =-17949.906 grad(E)=32.987 E(BOND)=3613.917 E(ANGL)=2986.305 | | E(DIHE)=3928.644 E(IMPR)=541.111 E(VDW )=833.036 E(ELEC)=-29949.917 | | E(HARM)=0.000 E(CDIH)=21.073 E(NCS )=0.000 E(NOE )=75.926 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.614 E(kin)=91.385 temperature=3.656 | | Etotal =145.589 grad(E)=0.298 E(BOND)=67.510 E(ANGL)=58.202 | | E(DIHE)=14.399 E(IMPR)=40.152 E(VDW )=76.112 E(ELEC)=110.872 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=8.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1086750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7419.397 E(kin)=10646.429 temperature=425.910 | | Etotal =-18065.826 grad(E)=32.843 E(BOND)=3494.667 E(ANGL)=3018.423 | | E(DIHE)=3927.587 E(IMPR)=533.197 E(VDW )=758.883 E(ELEC)=-29906.861 | | E(HARM)=0.000 E(CDIH)=20.979 E(NCS )=0.000 E(NOE )=87.298 | | 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)=-7438.098 E(kin)=10629.879 temperature=425.248 | | Etotal =-18067.977 grad(E)=32.824 E(BOND)=3582.866 E(ANGL)=2985.189 | | E(DIHE)=3920.547 E(IMPR)=522.774 E(VDW )=803.151 E(ELEC)=-29986.327 | | E(HARM)=0.000 E(CDIH)=19.816 E(NCS )=0.000 E(NOE )=84.007 | | 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)=43.683 E(kin)=58.100 temperature=2.324 | | Etotal =63.563 grad(E)=0.143 E(BOND)=51.772 E(ANGL)=48.982 | | E(DIHE)=16.084 E(IMPR)=13.036 E(VDW )=45.176 E(ELEC)=80.560 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=5.083 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7330.088 E(kin)=10649.336 temperature=426.027 | | Etotal =-17979.423 grad(E)=32.946 E(BOND)=3606.154 E(ANGL)=2986.026 | | E(DIHE)=3926.620 E(IMPR)=536.527 E(VDW )=825.565 E(ELEC)=-29959.020 | | E(HARM)=0.000 E(CDIH)=20.759 E(NCS )=0.000 E(NOE )=77.946 | | 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 200 steps ----------------------- | E(kin)+E(total)=173.797 E(kin)=85.050 temperature=3.402 | | Etotal =139.718 grad(E)=0.277 E(BOND)=65.338 E(ANGL)=56.041 | | E(DIHE)=15.247 E(IMPR)=36.258 E(VDW )=70.870 E(ELEC)=105.312 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=8.827 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.03379 -0.00648 -0.00846 ang. mom. [amu A/ps] : -85500.60275-238141.86824 115273.92359 kin. ener. [Kcal/mol] : 0.62903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-8026.623 E(kin)=9804.542 temperature=392.231 | | Etotal =-17831.165 grad(E)=32.598 E(BOND)=3432.135 E(ANGL)=3102.338 | | E(DIHE)=3927.587 E(IMPR)=746.475 E(VDW )=758.883 E(ELEC)=-29906.861 | | E(HARM)=0.000 E(CDIH)=20.979 E(NCS )=0.000 E(NOE )=87.298 | | 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 1086991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8463.568 E(kin)=10137.594 temperature=405.554 | | Etotal =-18601.162 grad(E)=31.673 E(BOND)=3308.588 E(ANGL)=2802.748 | | E(DIHE)=3938.534 E(IMPR)=574.887 E(VDW )=835.453 E(ELEC)=-30154.126 | | E(HARM)=0.000 E(CDIH)=21.685 E(NCS )=0.000 E(NOE )=71.069 | | 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)=-8296.265 E(kin)=10058.923 temperature=402.407 | | Etotal =-18355.187 grad(E)=31.779 E(BOND)=3421.401 E(ANGL)=2865.983 | | E(DIHE)=3919.866 E(IMPR)=603.514 E(VDW )=801.193 E(ELEC)=-30064.464 | | E(HARM)=0.000 E(CDIH)=22.396 E(NCS )=0.000 E(NOE )=74.924 | | 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 50 steps ----------------------- | E(kin)+E(total)=122.149 E(kin)=80.149 temperature=3.206 | | Etotal =119.812 grad(E)=0.273 E(BOND)=62.778 E(ANGL)=62.343 | | E(DIHE)=12.567 E(IMPR)=37.433 E(VDW )=34.563 E(ELEC)=47.516 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=6.469 | | 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 1088060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8689.147 E(kin)=9918.322 temperature=396.782 | | Etotal =-18607.469 grad(E)=31.752 E(BOND)=3429.728 E(ANGL)=2774.331 | | E(DIHE)=3921.960 E(IMPR)=550.179 E(VDW )=891.171 E(ELEC)=-30269.992 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=80.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8631.633 E(kin)=10021.950 temperature=400.928 | | Etotal =-18653.583 grad(E)=31.499 E(BOND)=3386.354 E(ANGL)=2782.775 | | E(DIHE)=3921.966 E(IMPR)=549.061 E(VDW )=831.896 E(ELEC)=-30223.796 | | E(HARM)=0.000 E(CDIH)=21.668 E(NCS )=0.000 E(NOE )=76.493 | | 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 50 steps ----------------------- | E(kin)+E(total)=89.206 E(kin)=64.604 temperature=2.584 | | Etotal =98.933 grad(E)=0.265 E(BOND)=69.227 E(ANGL)=51.276 | | E(DIHE)=14.795 E(IMPR)=11.536 E(VDW )=33.845 E(ELEC)=64.804 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=4.252 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8463.949 E(kin)=10040.436 temperature=401.668 | | Etotal =-18504.385 grad(E)=31.639 E(BOND)=3403.878 E(ANGL)=2824.379 | | E(DIHE)=3920.916 E(IMPR)=576.287 E(VDW )=816.544 E(ELEC)=-30144.130 | | E(HARM)=0.000 E(CDIH)=22.032 E(NCS )=0.000 E(NOE )=75.709 | | 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 100 steps ----------------------- | E(kin)+E(total)=198.889 E(kin)=75.103 temperature=3.005 | | Etotal =185.287 grad(E)=0.303 E(BOND)=68.365 E(ANGL)=70.631 | | E(DIHE)=13.766 E(IMPR)=38.839 E(VDW )=37.493 E(ELEC)=97.854 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=5.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1088930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8758.469 E(kin)=9938.064 temperature=397.572 | | Etotal =-18696.533 grad(E)=31.398 E(BOND)=3373.537 E(ANGL)=2782.219 | | E(DIHE)=3911.114 E(IMPR)=540.944 E(VDW )=1075.429 E(ELEC)=-30479.140 | | E(HARM)=0.000 E(CDIH)=23.904 E(NCS )=0.000 E(NOE )=75.460 | | 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)=-8737.912 E(kin)=10006.721 temperature=400.319 | | Etotal =-18744.634 grad(E)=31.377 E(BOND)=3374.365 E(ANGL)=2776.624 | | E(DIHE)=3909.072 E(IMPR)=553.213 E(VDW )=899.616 E(ELEC)=-30356.715 | | E(HARM)=0.000 E(CDIH)=21.006 E(NCS )=0.000 E(NOE )=78.185 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.584 E(kin)=65.680 temperature=2.628 | | Etotal =68.068 grad(E)=0.281 E(BOND)=70.967 E(ANGL)=40.147 | | E(DIHE)=8.600 E(IMPR)=19.359 E(VDW )=53.928 E(ELEC)=52.523 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=8.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8555.270 E(kin)=10029.198 temperature=401.218 | | Etotal =-18584.468 grad(E)=31.552 E(BOND)=3394.040 E(ANGL)=2808.461 | | E(DIHE)=3916.968 E(IMPR)=568.596 E(VDW )=844.235 E(ELEC)=-30214.992 | | E(HARM)=0.000 E(CDIH)=21.690 E(NCS )=0.000 E(NOE )=76.534 | | 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 150 steps ----------------------- | E(kin)+E(total)=208.236 E(kin)=73.830 temperature=2.954 | | Etotal =193.025 grad(E)=0.321 E(BOND)=70.627 E(ANGL)=66.105 | | E(DIHE)=13.497 E(IMPR)=35.339 E(VDW )=58.652 E(ELEC)=131.704 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=6.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8876.779 E(kin)=9911.793 temperature=396.521 | | Etotal =-18788.571 grad(E)=31.432 E(BOND)=3478.333 E(ANGL)=2751.960 | | E(DIHE)=3907.753 E(IMPR)=512.346 E(VDW )=851.203 E(ELEC)=-30397.958 | | E(HARM)=0.000 E(CDIH)=28.949 E(NCS )=0.000 E(NOE )=78.842 | | 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)=-8813.974 E(kin)=10012.844 temperature=400.564 | | Etotal =-18826.819 grad(E)=31.325 E(BOND)=3384.423 E(ANGL)=2771.436 | | E(DIHE)=3898.752 E(IMPR)=539.172 E(VDW )=927.248 E(ELEC)=-30441.196 | | E(HARM)=0.000 E(CDIH)=19.785 E(NCS )=0.000 E(NOE )=73.561 | | 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 50 steps ----------------------- | E(kin)+E(total)=67.978 E(kin)=73.227 temperature=2.929 | | Etotal =95.621 grad(E)=0.263 E(BOND)=73.121 E(ANGL)=33.721 | | E(DIHE)=9.478 E(IMPR)=12.828 E(VDW )=92.840 E(ELEC)=54.639 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=11.695 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8619.946 E(kin)=10025.110 temperature=401.055 | | Etotal =-18645.056 grad(E)=31.495 E(BOND)=3391.636 E(ANGL)=2799.204 | | E(DIHE)=3912.414 E(IMPR)=561.240 E(VDW )=864.988 E(ELEC)=-30271.543 | | E(HARM)=0.000 E(CDIH)=21.214 E(NCS )=0.000 E(NOE )=75.791 | | 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 200 steps ----------------------- | E(kin)+E(total)=215.002 E(kin)=74.019 temperature=2.961 | | Etotal =203.082 grad(E)=0.323 E(BOND)=71.380 E(ANGL)=61.796 | | E(DIHE)=14.876 E(IMPR)=33.766 E(VDW )=77.634 E(ELEC)=152.806 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=8.364 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.05279 -0.02677 -0.01089 ang. mom. [amu A/ps] : -35139.90083 33695.07728 109853.55485 kin. ener. [Kcal/mol] : 1.81506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-9138.469 E(kin)=9429.208 temperature=377.215 | | Etotal =-18567.676 grad(E)=31.225 E(BOND)=3415.119 E(ANGL)=2831.131 | | E(DIHE)=3907.753 E(IMPR)=717.285 E(VDW )=851.203 E(ELEC)=-30397.958 | | E(HARM)=0.000 E(CDIH)=28.949 E(NCS )=0.000 E(NOE )=78.842 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1091368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9878.270 E(kin)=9340.006 temperature=373.647 | | Etotal =-19218.275 grad(E)=30.634 E(BOND)=3317.154 E(ANGL)=2660.577 | | E(DIHE)=3921.494 E(IMPR)=534.986 E(VDW )=1056.174 E(ELEC)=-30794.865 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=70.742 | | 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)=-9679.958 E(kin)=9462.748 temperature=378.557 | | Etotal =-19142.706 grad(E)=30.578 E(BOND)=3305.128 E(ANGL)=2625.432 | | E(DIHE)=3919.744 E(IMPR)=586.679 E(VDW )=912.129 E(ELEC)=-30585.395 | | E(HARM)=0.000 E(CDIH)=22.697 E(NCS )=0.000 E(NOE )=70.880 | | 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)=226.106 E(kin)=86.067 temperature=3.443 | | Etotal =157.343 grad(E)=0.226 E(BOND)=34.905 E(ANGL)=69.030 | | E(DIHE)=10.779 E(IMPR)=45.698 E(VDW )=75.071 E(ELEC)=109.319 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9991.315 E(kin)=9414.594 temperature=376.631 | | Etotal =-19405.909 grad(E)=30.174 E(BOND)=3353.097 E(ANGL)=2550.173 | | E(DIHE)=3930.122 E(IMPR)=530.848 E(VDW )=1123.484 E(ELEC)=-30979.282 | | E(HARM)=0.000 E(CDIH)=17.998 E(NCS )=0.000 E(NOE )=67.652 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9961.955 E(kin)=9388.709 temperature=375.595 | | Etotal =-19350.664 grad(E)=30.325 E(BOND)=3270.170 E(ANGL)=2592.223 | | E(DIHE)=3926.832 E(IMPR)=548.404 E(VDW )=1080.761 E(ELEC)=-30856.513 | | E(HARM)=0.000 E(CDIH)=21.173 E(NCS )=0.000 E(NOE )=66.286 | | 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)=41.515 E(kin)=47.901 temperature=1.916 | | Etotal =54.785 grad(E)=0.209 E(BOND)=43.223 E(ANGL)=26.699 | | E(DIHE)=8.718 E(IMPR)=15.271 E(VDW )=29.394 E(ELEC)=40.967 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=7.498 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9820.957 E(kin)=9425.728 temperature=377.076 | | Etotal =-19246.685 grad(E)=30.452 E(BOND)=3287.649 E(ANGL)=2608.827 | | E(DIHE)=3923.288 E(IMPR)=567.542 E(VDW )=996.445 E(ELEC)=-30720.954 | | E(HARM)=0.000 E(CDIH)=21.935 E(NCS )=0.000 E(NOE )=68.583 | | 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 100 steps ----------------------- | E(kin)+E(total)=215.184 E(kin)=78.876 temperature=3.155 | | Etotal =157.133 grad(E)=0.251 E(BOND)=42.997 E(ANGL)=54.906 | | E(DIHE)=10.424 E(IMPR)=39.077 E(VDW )=101.779 E(ELEC)=158.716 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=6.494 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10126.863 E(kin)=9385.788 temperature=375.478 | | Etotal =-19512.652 grad(E)=29.954 E(BOND)=3257.190 E(ANGL)=2553.910 | | E(DIHE)=3944.071 E(IMPR)=549.618 E(VDW )=990.945 E(ELEC)=-30910.678 | | E(HARM)=0.000 E(CDIH)=18.226 E(NCS )=0.000 E(NOE )=84.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10135.394 E(kin)=9388.887 temperature=375.602 | | Etotal =-19524.281 grad(E)=30.176 E(BOND)=3260.828 E(ANGL)=2576.459 | | E(DIHE)=3925.045 E(IMPR)=540.566 E(VDW )=976.438 E(ELEC)=-30904.260 | | E(HARM)=0.000 E(CDIH)=20.581 E(NCS )=0.000 E(NOE )=80.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.509 E(kin)=50.123 temperature=2.005 | | Etotal =65.271 grad(E)=0.175 E(BOND)=40.742 E(ANGL)=31.743 | | E(DIHE)=11.079 E(IMPR)=16.041 E(VDW )=79.421 E(ELEC)=52.888 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=8.428 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9925.769 E(kin)=9413.448 temperature=376.585 | | Etotal =-19339.217 grad(E)=30.360 E(BOND)=3278.709 E(ANGL)=2598.038 | | E(DIHE)=3923.873 E(IMPR)=558.550 E(VDW )=989.776 E(ELEC)=-30782.056 | | E(HARM)=0.000 E(CDIH)=21.484 E(NCS )=0.000 E(NOE )=72.409 | | 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 150 steps ----------------------- | E(kin)+E(total)=233.152 E(kin)=72.710 temperature=2.909 | | Etotal =187.096 grad(E)=0.263 E(BOND)=44.110 E(ANGL)=50.779 | | E(DIHE)=10.679 E(IMPR)=35.574 E(VDW )=95.381 E(ELEC)=158.723 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=9.004 | | 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 1095113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10138.311 E(kin)=9426.099 temperature=377.091 | | Etotal =-19564.410 grad(E)=29.974 E(BOND)=3286.546 E(ANGL)=2556.256 | | E(DIHE)=3885.801 E(IMPR)=557.131 E(VDW )=1102.087 E(ELEC)=-31041.362 | | E(HARM)=0.000 E(CDIH)=18.323 E(NCS )=0.000 E(NOE )=70.807 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10132.316 E(kin)=9376.865 temperature=375.121 | | Etotal =-19509.181 grad(E)=30.177 E(BOND)=3266.827 E(ANGL)=2590.848 | | E(DIHE)=3905.980 E(IMPR)=553.378 E(VDW )=1065.645 E(ELEC)=-30991.290 | | E(HARM)=0.000 E(CDIH)=21.358 E(NCS )=0.000 E(NOE )=78.073 | | 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)=44.936 E(kin)=50.945 temperature=2.038 | | Etotal =64.644 grad(E)=0.185 E(BOND)=34.626 E(ANGL)=40.629 | | E(DIHE)=16.832 E(IMPR)=7.207 E(VDW )=57.886 E(ELEC)=84.424 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=3.522 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9977.406 E(kin)=9404.302 temperature=376.219 | | Etotal =-19381.708 grad(E)=30.314 E(BOND)=3275.738 E(ANGL)=2596.240 | | E(DIHE)=3919.400 E(IMPR)=557.257 E(VDW )=1008.743 E(ELEC)=-30834.365 | | E(HARM)=0.000 E(CDIH)=21.452 E(NCS )=0.000 E(NOE )=73.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.977 E(kin)=69.748 temperature=2.790 | | Etotal =180.872 grad(E)=0.259 E(BOND)=42.255 E(ANGL)=48.541 | | E(DIHE)=14.710 E(IMPR)=31.098 E(VDW )=93.489 E(ELEC)=169.956 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=8.362 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.02237 0.02630 0.00459 ang. mom. [amu A/ps] : 111919.17324 -28339.75903 232403.74084 kin. ener. [Kcal/mol] : 0.60807 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-10553.532 E(kin)=8765.280 temperature=350.655 | | Etotal =-19318.812 grad(E)=29.882 E(BOND)=3227.895 E(ANGL)=2637.652 | | E(DIHE)=3885.801 E(IMPR)=779.984 E(VDW )=1102.087 E(ELEC)=-31041.362 | | E(HARM)=0.000 E(CDIH)=18.323 E(NCS )=0.000 E(NOE )=70.807 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1095513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11402.735 E(kin)=8718.449 temperature=348.782 | | Etotal =-20121.183 grad(E)=29.076 E(BOND)=3095.531 E(ANGL)=2509.831 | | E(DIHE)=3915.417 E(IMPR)=536.414 E(VDW )=1010.765 E(ELEC)=-31291.649 | | E(HARM)=0.000 E(CDIH)=19.698 E(NCS )=0.000 E(NOE )=82.809 | | 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)=-11041.181 E(kin)=8850.958 temperature=354.083 | | Etotal =-19892.139 grad(E)=29.306 E(BOND)=3123.541 E(ANGL)=2490.483 | | E(DIHE)=3907.401 E(IMPR)=589.340 E(VDW )=1055.789 E(ELEC)=-31162.072 | | E(HARM)=0.000 E(CDIH)=20.717 E(NCS )=0.000 E(NOE )=82.662 | | 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)=280.155 E(kin)=77.465 temperature=3.099 | | Etotal =259.232 grad(E)=0.331 E(BOND)=65.357 E(ANGL)=60.258 | | E(DIHE)=11.971 E(IMPR)=56.561 E(VDW )=38.417 E(ELEC)=94.068 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=8.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11497.059 E(kin)=8745.575 temperature=349.867 | | Etotal =-20242.633 grad(E)=29.054 E(BOND)=3148.267 E(ANGL)=2473.271 | | E(DIHE)=3917.771 E(IMPR)=503.946 E(VDW )=1119.722 E(ELEC)=-31494.867 | | E(HARM)=0.000 E(CDIH)=11.517 E(NCS )=0.000 E(NOE )=77.739 | | 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)=-11423.787 E(kin)=8762.280 temperature=350.535 | | Etotal =-20186.067 grad(E)=29.006 E(BOND)=3085.163 E(ANGL)=2426.163 | | E(DIHE)=3916.917 E(IMPR)=541.251 E(VDW )=1109.128 E(ELEC)=-31362.877 | | E(HARM)=0.000 E(CDIH)=19.822 E(NCS )=0.000 E(NOE )=78.366 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.696 E(kin)=48.621 temperature=1.945 | | Etotal =63.647 grad(E)=0.225 E(BOND)=47.710 E(ANGL)=42.428 | | E(DIHE)=11.443 E(IMPR)=15.360 E(VDW )=58.170 E(ELEC)=85.818 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=8.313 | | 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)=-11232.484 E(kin)=8806.619 temperature=352.309 | | Etotal =-20039.103 grad(E)=29.156 E(BOND)=3104.352 E(ANGL)=2458.323 | | E(DIHE)=3912.159 E(IMPR)=565.296 E(VDW )=1082.458 E(ELEC)=-31262.474 | | E(HARM)=0.000 E(CDIH)=20.269 E(NCS )=0.000 E(NOE )=80.514 | | 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 100 steps ----------------------- | E(kin)+E(total)=276.546 E(kin)=78.412 temperature=3.137 | | Etotal =239.217 grad(E)=0.320 E(BOND)=60.350 E(ANGL)=61.236 | | E(DIHE)=12.640 E(IMPR)=47.913 E(VDW )=56.045 E(ELEC)=134.861 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=8.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1093615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11564.182 E(kin)=8677.360 temperature=347.138 | | Etotal =-20241.542 grad(E)=29.162 E(BOND)=3101.467 E(ANGL)=2456.875 | | E(DIHE)=3942.937 E(IMPR)=574.890 E(VDW )=1020.545 E(ELEC)=-31407.164 | | E(HARM)=0.000 E(CDIH)=16.013 E(NCS )=0.000 E(NOE )=52.896 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11557.218 E(kin)=8755.733 temperature=350.273 | | Etotal =-20312.951 grad(E)=28.899 E(BOND)=3059.966 E(ANGL)=2417.622 | | E(DIHE)=3919.074 E(IMPR)=548.357 E(VDW )=1092.249 E(ELEC)=-31435.808 | | E(HARM)=0.000 E(CDIH)=17.418 E(NCS )=0.000 E(NOE )=68.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.898 E(kin)=33.161 temperature=1.327 | | Etotal =34.956 grad(E)=0.151 E(BOND)=35.193 E(ANGL)=29.085 | | E(DIHE)=14.941 E(IMPR)=17.644 E(VDW )=33.380 E(ELEC)=40.437 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=8.537 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11340.729 E(kin)=8789.657 temperature=351.630 | | Etotal =-20130.386 grad(E)=29.070 E(BOND)=3089.557 E(ANGL)=2444.756 | | E(DIHE)=3914.464 E(IMPR)=559.649 E(VDW )=1085.722 E(ELEC)=-31320.252 | | E(HARM)=0.000 E(CDIH)=19.319 E(NCS )=0.000 E(NOE )=76.399 | | E(COUP)=0.000 E(CARB)=0.000 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)=273.177 E(kin)=70.999 temperature=2.840 | | Etotal =234.994 grad(E)=0.301 E(BOND)=57.261 E(ANGL)=56.125 | | E(DIHE)=13.840 E(IMPR)=41.207 E(VDW )=49.867 E(ELEC)=139.092 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=10.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1093523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11514.006 E(kin)=8682.400 temperature=347.339 | | Etotal =-20196.405 grad(E)=29.117 E(BOND)=3129.475 E(ANGL)=2422.649 | | E(DIHE)=3895.128 E(IMPR)=551.235 E(VDW )=1190.617 E(ELEC)=-31482.681 | | E(HARM)=0.000 E(CDIH)=22.576 E(NCS )=0.000 E(NOE )=74.596 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11529.433 E(kin)=8742.982 temperature=349.763 | | Etotal =-20272.415 grad(E)=28.917 E(BOND)=3074.207 E(ANGL)=2406.506 | | E(DIHE)=3917.836 E(IMPR)=533.655 E(VDW )=1121.341 E(ELEC)=-31417.395 | | E(HARM)=0.000 E(CDIH)=20.937 E(NCS )=0.000 E(NOE )=70.497 | | 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)=12.633 E(kin)=36.282 temperature=1.451 | | Etotal =37.865 grad(E)=0.206 E(BOND)=47.160 E(ANGL)=45.325 | | E(DIHE)=17.374 E(IMPR)=17.995 E(VDW )=83.035 E(ELEC)=86.812 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=6.880 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11387.905 E(kin)=8777.989 temperature=351.163 | | Etotal =-20165.893 grad(E)=29.032 E(BOND)=3085.719 E(ANGL)=2435.194 | | E(DIHE)=3915.307 E(IMPR)=553.151 E(VDW )=1094.627 E(ELEC)=-31344.538 | | E(HARM)=0.000 E(CDIH)=19.723 E(NCS )=0.000 E(NOE )=74.924 | | 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 200 steps ----------------------- | E(kin)+E(total)=250.371 E(kin)=67.218 temperature=2.689 | | Etotal =213.442 grad(E)=0.288 E(BOND)=55.311 E(ANGL)=56.129 | | E(DIHE)=14.875 E(IMPR)=38.486 E(VDW )=61.860 E(ELEC)=134.772 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=10.088 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.03976 0.02665 -0.01312 ang. mom. [amu A/ps] : 53170.06106 -52036.57196 -850.50087 kin. ener. [Kcal/mol] : 1.23431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-11893.554 E(kin)=8062.914 temperature=322.557 | | Etotal =-19956.468 grad(E)=29.158 E(BOND)=3078.069 E(ANGL)=2493.500 | | E(DIHE)=3895.128 E(IMPR)=771.729 E(VDW )=1190.617 E(ELEC)=-31482.681 | | E(HARM)=0.000 E(CDIH)=22.576 E(NCS )=0.000 E(NOE )=74.596 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1092994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12750.985 E(kin)=8198.390 temperature=327.977 | | Etotal =-20949.375 grad(E)=27.811 E(BOND)=2908.900 E(ANGL)=2308.138 | | E(DIHE)=3914.922 E(IMPR)=561.156 E(VDW )=1156.763 E(ELEC)=-31883.938 | | E(HARM)=0.000 E(CDIH)=17.520 E(NCS )=0.000 E(NOE )=67.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12452.429 E(kin)=8231.175 temperature=329.288 | | Etotal =-20683.604 grad(E)=28.026 E(BOND)=2942.326 E(ANGL)=2314.998 | | E(DIHE)=3924.270 E(IMPR)=572.417 E(VDW )=1132.554 E(ELEC)=-31667.423 | | E(HARM)=0.000 E(CDIH)=19.921 E(NCS )=0.000 E(NOE )=77.333 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=258.493 E(kin)=80.662 temperature=3.227 | | Etotal =209.064 grad(E)=0.360 E(BOND)=47.647 E(ANGL)=49.171 | | E(DIHE)=10.699 E(IMPR)=44.927 E(VDW )=36.640 E(ELEC)=92.390 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=5.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1093062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12878.318 E(kin)=8198.817 temperature=327.994 | | Etotal =-21077.135 grad(E)=27.544 E(BOND)=2934.184 E(ANGL)=2207.014 | | E(DIHE)=3912.367 E(IMPR)=527.170 E(VDW )=1185.518 E(ELEC)=-31932.143 | | E(HARM)=0.000 E(CDIH)=19.354 E(NCS )=0.000 E(NOE )=69.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12818.973 E(kin)=8139.728 temperature=325.630 | | Etotal =-20958.702 grad(E)=27.719 E(BOND)=2890.406 E(ANGL)=2280.581 | | E(DIHE)=3910.332 E(IMPR)=545.450 E(VDW )=1185.173 E(ELEC)=-31858.314 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=71.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.438 E(kin)=51.492 temperature=2.060 | | Etotal =64.603 grad(E)=0.317 E(BOND)=35.080 E(ANGL)=38.884 | | E(DIHE)=15.953 E(IMPR)=21.450 E(VDW )=25.380 E(ELEC)=40.747 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=3.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12635.701 E(kin)=8185.452 temperature=327.459 | | Etotal =-20821.153 grad(E)=27.872 E(BOND)=2916.366 E(ANGL)=2297.789 | | E(DIHE)=3917.301 E(IMPR)=558.934 E(VDW )=1158.863 E(ELEC)=-31762.868 | | E(HARM)=0.000 E(CDIH)=18.234 E(NCS )=0.000 E(NOE )=74.227 | | 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 100 steps ----------------------- | E(kin)+E(total)=259.854 E(kin)=81.667 temperature=3.267 | | Etotal =207.027 grad(E)=0.372 E(BOND)=49.238 E(ANGL)=47.550 | | E(DIHE)=15.266 E(IMPR)=37.697 E(VDW )=41.055 E(ELEC)=119.198 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=5.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13001.296 E(kin)=8130.118 temperature=325.245 | | Etotal =-21131.414 grad(E)=27.573 E(BOND)=2934.301 E(ANGL)=2238.337 | | E(DIHE)=3922.202 E(IMPR)=533.180 E(VDW )=1188.131 E(ELEC)=-32041.383 | | E(HARM)=0.000 E(CDIH)=19.013 E(NCS )=0.000 E(NOE )=74.805 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12950.934 E(kin)=8137.438 temperature=325.538 | | Etotal =-21088.373 grad(E)=27.631 E(BOND)=2885.371 E(ANGL)=2267.011 | | E(DIHE)=3921.708 E(IMPR)=531.024 E(VDW )=1217.152 E(ELEC)=-32003.412 | | E(HARM)=0.000 E(CDIH)=19.597 E(NCS )=0.000 E(NOE )=73.177 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.104 E(kin)=53.789 temperature=2.152 | | Etotal =73.329 grad(E)=0.267 E(BOND)=33.354 E(ANGL)=32.988 | | E(DIHE)=9.683 E(IMPR)=19.984 E(VDW )=23.950 E(ELEC)=61.944 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=9.857 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12740.779 E(kin)=8169.447 temperature=326.819 | | Etotal =-20910.226 grad(E)=27.792 E(BOND)=2906.034 E(ANGL)=2287.530 | | E(DIHE)=3918.770 E(IMPR)=549.631 E(VDW )=1178.293 E(ELEC)=-31843.049 | | E(HARM)=0.000 E(CDIH)=18.689 E(NCS )=0.000 E(NOE )=73.877 | | 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 150 steps ----------------------- | E(kin)+E(total)=260.842 E(kin)=76.961 temperature=3.079 | | Etotal =215.021 grad(E)=0.359 E(BOND)=46.910 E(ANGL)=45.614 | | E(DIHE)=13.818 E(IMPR)=35.406 E(VDW )=45.496 E(ELEC)=153.652 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=7.198 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1096519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13001.495 E(kin)=8190.178 temperature=327.648 | | Etotal =-21191.673 grad(E)=27.497 E(BOND)=2860.991 E(ANGL)=2229.056 | | E(DIHE)=3927.767 E(IMPR)=507.515 E(VDW )=1233.345 E(ELEC)=-32049.925 | | E(HARM)=0.000 E(CDIH)=25.538 E(NCS )=0.000 E(NOE )=74.039 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13012.127 E(kin)=8125.334 temperature=325.054 | | Etotal =-21137.462 grad(E)=27.547 E(BOND)=2875.798 E(ANGL)=2255.317 | | E(DIHE)=3920.463 E(IMPR)=527.236 E(VDW )=1211.790 E(ELEC)=-32022.473 | | E(HARM)=0.000 E(CDIH)=20.656 E(NCS )=0.000 E(NOE )=73.751 | | 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)=15.737 E(kin)=37.459 temperature=1.499 | | Etotal =38.173 grad(E)=0.143 E(BOND)=37.408 E(ANGL)=25.944 | | E(DIHE)=6.064 E(IMPR)=18.058 E(VDW )=18.344 E(ELEC)=35.514 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=7.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12808.616 E(kin)=8158.419 temperature=326.378 | | Etotal =-20967.035 grad(E)=27.731 E(BOND)=2898.475 E(ANGL)=2279.477 | | E(DIHE)=3919.193 E(IMPR)=544.032 E(VDW )=1186.667 E(ELEC)=-31887.905 | | E(HARM)=0.000 E(CDIH)=19.180 E(NCS )=0.000 E(NOE )=73.846 | | 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)=254.748 E(kin)=71.819 temperature=2.873 | | Etotal =211.475 grad(E)=0.336 E(BOND)=46.601 E(ANGL)=43.855 | | E(DIHE)=12.366 E(IMPR)=33.403 E(VDW )=42.976 E(ELEC)=155.107 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=7.392 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.00347 0.06069 -0.02027 ang. mom. [amu A/ps] :-232539.83922 181309.70466-401948.41294 kin. ener. [Kcal/mol] : 2.05738 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-13512.580 E(kin)=7457.110 temperature=298.322 | | Etotal =-20969.690 grad(E)=27.661 E(BOND)=2815.351 E(ANGL)=2299.159 | | E(DIHE)=3927.767 E(IMPR)=705.036 E(VDW )=1233.345 E(ELEC)=-32049.925 | | E(HARM)=0.000 E(CDIH)=25.538 E(NCS )=0.000 E(NOE )=74.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1097759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14184.758 E(kin)=7530.813 temperature=301.270 | | Etotal =-21715.571 grad(E)=26.829 E(BOND)=2756.945 E(ANGL)=2113.700 | | E(DIHE)=3916.166 E(IMPR)=488.538 E(VDW )=1211.029 E(ELEC)=-32300.136 | | E(HARM)=0.000 E(CDIH)=25.998 E(NCS )=0.000 E(NOE )=72.189 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13916.173 E(kin)=7582.770 temperature=303.349 | | Etotal =-21498.944 grad(E)=27.131 E(BOND)=2799.965 E(ANGL)=2178.865 | | E(DIHE)=3925.986 E(IMPR)=517.462 E(VDW )=1198.257 E(ELEC)=-32214.519 | | E(HARM)=0.000 E(CDIH)=23.450 E(NCS )=0.000 E(NOE )=71.592 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.271 E(kin)=54.334 temperature=2.174 | | Etotal =192.687 grad(E)=0.223 E(BOND)=37.102 E(ANGL)=43.767 | | E(DIHE)=11.387 E(IMPR)=49.330 E(VDW )=19.967 E(ELEC)=86.254 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=2.145 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1097644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14363.343 E(kin)=7567.987 temperature=302.757 | | Etotal =-21931.331 grad(E)=26.597 E(BOND)=2754.170 E(ANGL)=2056.912 | | E(DIHE)=3942.596 E(IMPR)=482.639 E(VDW )=1417.984 E(ELEC)=-32680.527 | | E(HARM)=0.000 E(CDIH)=23.932 E(NCS )=0.000 E(NOE )=70.964 | | 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)=-14243.321 E(kin)=7521.340 temperature=300.891 | | Etotal =-21764.661 grad(E)=26.851 E(BOND)=2760.636 E(ANGL)=2108.602 | | E(DIHE)=3938.275 E(IMPR)=501.846 E(VDW )=1343.214 E(ELEC)=-32517.835 | | E(HARM)=0.000 E(CDIH)=21.714 E(NCS )=0.000 E(NOE )=78.888 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.157 E(kin)=35.845 temperature=1.434 | | Etotal =72.824 grad(E)=0.131 E(BOND)=38.147 E(ANGL)=31.721 | | E(DIHE)=11.638 E(IMPR)=15.698 E(VDW )=60.931 E(ELEC)=126.207 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=5.810 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14079.747 E(kin)=7552.055 temperature=302.120 | | Etotal =-21631.802 grad(E)=26.991 E(BOND)=2780.301 E(ANGL)=2143.733 | | E(DIHE)=3932.130 E(IMPR)=509.654 E(VDW )=1270.735 E(ELEC)=-32366.177 | | E(HARM)=0.000 E(CDIH)=22.582 E(NCS )=0.000 E(NOE )=75.240 | | 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 100 steps ----------------------- | E(kin)+E(total)=228.265 E(kin)=55.335 temperature=2.214 | | Etotal =197.148 grad(E)=0.230 E(BOND)=42.457 E(ANGL)=51.914 | | E(DIHE)=13.050 E(IMPR)=37.429 E(VDW )=85.492 E(ELEC)=186.237 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=5.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1099649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14347.852 E(kin)=7546.453 temperature=301.896 | | Etotal =-21894.305 grad(E)=26.518 E(BOND)=2751.600 E(ANGL)=2095.117 | | E(DIHE)=3939.746 E(IMPR)=468.605 E(VDW )=1345.225 E(ELEC)=-32591.471 | | E(HARM)=0.000 E(CDIH)=15.513 E(NCS )=0.000 E(NOE )=81.360 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14390.745 E(kin)=7496.417 temperature=299.894 | | Etotal =-21887.162 grad(E)=26.712 E(BOND)=2746.565 E(ANGL)=2092.385 | | E(DIHE)=3927.716 E(IMPR)=486.155 E(VDW )=1407.577 E(ELEC)=-32637.395 | | E(HARM)=0.000 E(CDIH)=20.843 E(NCS )=0.000 E(NOE )=68.991 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.514 E(kin)=36.964 temperature=1.479 | | Etotal =40.376 grad(E)=0.143 E(BOND)=33.344 E(ANGL)=25.042 | | E(DIHE)=8.260 E(IMPR)=14.544 E(VDW )=68.763 E(ELEC)=81.208 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=7.259 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14183.413 E(kin)=7533.509 temperature=301.378 | | Etotal =-21716.922 grad(E)=26.898 E(BOND)=2769.055 E(ANGL)=2126.617 | | E(DIHE)=3930.659 E(IMPR)=501.821 E(VDW )=1316.349 E(ELEC)=-32456.583 | | E(HARM)=0.000 E(CDIH)=22.002 E(NCS )=0.000 E(NOE )=73.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=237.344 E(kin)=56.433 temperature=2.258 | | Etotal =202.351 grad(E)=0.244 E(BOND)=42.723 E(ANGL)=50.908 | | E(DIHE)=11.858 E(IMPR)=33.573 E(VDW )=103.004 E(ELEC)=204.126 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=6.921 | | 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 1100482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14457.146 E(kin)=7516.764 temperature=300.708 | | Etotal =-21973.910 grad(E)=26.527 E(BOND)=2743.016 E(ANGL)=2146.609 | | E(DIHE)=3885.931 E(IMPR)=488.302 E(VDW )=1347.164 E(ELEC)=-32678.157 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=77.752 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14433.905 E(kin)=7511.657 temperature=300.504 | | Etotal =-21945.562 grad(E)=26.673 E(BOND)=2751.402 E(ANGL)=2112.086 | | E(DIHE)=3921.926 E(IMPR)=471.247 E(VDW )=1300.885 E(ELEC)=-32601.345 | | E(HARM)=0.000 E(CDIH)=19.271 E(NCS )=0.000 E(NOE )=78.966 | | 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)=48.582 E(kin)=37.989 temperature=1.520 | | Etotal =51.717 grad(E)=0.131 E(BOND)=29.542 E(ANGL)=33.289 | | E(DIHE)=15.353 E(IMPR)=15.771 E(VDW )=26.629 E(ELEC)=41.247 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=6.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14246.036 E(kin)=7528.046 temperature=301.159 | | Etotal =-21774.082 grad(E)=26.842 E(BOND)=2764.642 E(ANGL)=2122.984 | | E(DIHE)=3928.476 E(IMPR)=494.177 E(VDW )=1312.483 E(ELEC)=-32492.773 | | E(HARM)=0.000 E(CDIH)=21.319 E(NCS )=0.000 E(NOE )=74.609 | | 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 200 steps ----------------------- | E(kin)+E(total)=233.675 E(kin)=53.281 temperature=2.131 | | Etotal =202.928 grad(E)=0.242 E(BOND)=40.565 E(ANGL)=47.543 | | E(DIHE)=13.368 E(IMPR)=32.906 E(VDW )=90.441 E(ELEC)=188.693 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=7.297 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.00379 0.01510 0.00227 ang. mom. [amu A/ps] : -82654.93128-421153.54826 -81606.61949 kin. ener. [Kcal/mol] : 0.12406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-14866.398 E(kin)=6925.633 temperature=277.060 | | Etotal =-21792.031 grad(E)=26.762 E(BOND)=2700.900 E(ANGL)=2215.348 | | E(DIHE)=3885.931 E(IMPR)=643.559 E(VDW )=1347.164 E(ELEC)=-32678.157 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=77.752 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1102077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15674.684 E(kin)=7036.868 temperature=281.510 | | Etotal =-22711.552 grad(E)=25.426 E(BOND)=2554.681 E(ANGL)=1960.877 | | E(DIHE)=3920.599 E(IMPR)=439.534 E(VDW )=1262.403 E(ELEC)=-32932.742 | | E(HARM)=0.000 E(CDIH)=20.375 E(NCS )=0.000 E(NOE )=62.722 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15346.332 E(kin)=6975.150 temperature=279.041 | | Etotal =-22321.482 grad(E)=26.041 E(BOND)=2630.432 E(ANGL)=2020.105 | | E(DIHE)=3911.353 E(IMPR)=495.049 E(VDW )=1297.765 E(ELEC)=-32775.814 | | E(HARM)=0.000 E(CDIH)=19.089 E(NCS )=0.000 E(NOE )=80.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.467 E(kin)=54.112 temperature=2.165 | | Etotal =203.047 grad(E)=0.287 E(BOND)=42.018 E(ANGL)=61.693 | | E(DIHE)=7.371 E(IMPR)=37.052 E(VDW )=35.628 E(ELEC)=116.094 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=9.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1103797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15828.394 E(kin)=6949.393 temperature=278.010 | | Etotal =-22777.787 grad(E)=25.539 E(BOND)=2624.389 E(ANGL)=1832.534 | | E(DIHE)=3941.752 E(IMPR)=471.717 E(VDW )=1482.218 E(ELEC)=-33222.534 | | E(HARM)=0.000 E(CDIH)=20.896 E(NCS )=0.000 E(NOE )=71.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15739.231 E(kin)=6891.333 temperature=275.688 | | Etotal =-22630.563 grad(E)=25.715 E(BOND)=2600.831 E(ANGL)=1934.930 | | E(DIHE)=3937.052 E(IMPR)=466.815 E(VDW )=1403.503 E(ELEC)=-33060.491 | | E(HARM)=0.000 E(CDIH)=20.697 E(NCS )=0.000 E(NOE )=66.101 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.598 E(kin)=46.472 temperature=1.859 | | Etotal =63.488 grad(E)=0.170 E(BOND)=33.694 E(ANGL)=43.668 | | E(DIHE)=11.341 E(IMPR)=10.850 E(VDW )=82.703 E(ELEC)=108.796 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=2.103 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15542.781 E(kin)=6933.241 temperature=277.364 | | Etotal =-22476.023 grad(E)=25.878 E(BOND)=2615.632 E(ANGL)=1977.517 | | E(DIHE)=3924.202 E(IMPR)=480.932 E(VDW )=1350.634 E(ELEC)=-32918.153 | | E(HARM)=0.000 E(CDIH)=19.893 E(NCS )=0.000 E(NOE )=73.321 | | 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 100 steps ----------------------- | E(kin)+E(total)=256.414 E(kin)=65.576 temperature=2.623 | | Etotal =215.667 grad(E)=0.286 E(BOND)=40.859 E(ANGL)=68.338 | | E(DIHE)=16.018 E(IMPR)=30.734 E(VDW )=82.763 E(ELEC)=181.431 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=9.742 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1105775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15971.888 E(kin)=6900.824 temperature=276.067 | | Etotal =-22872.712 grad(E)=25.584 E(BOND)=2626.487 E(ANGL)=1867.721 | | E(DIHE)=3923.397 E(IMPR)=446.246 E(VDW )=1475.120 E(ELEC)=-33311.664 | | E(HARM)=0.000 E(CDIH)=16.480 E(NCS )=0.000 E(NOE )=83.501 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15884.891 E(kin)=6890.866 temperature=275.669 | | Etotal =-22775.757 grad(E)=25.633 E(BOND)=2599.867 E(ANGL)=1931.552 | | E(DIHE)=3934.264 E(IMPR)=458.122 E(VDW )=1548.854 E(ELEC)=-33344.422 | | E(HARM)=0.000 E(CDIH)=20.949 E(NCS )=0.000 E(NOE )=75.057 | | 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)=42.644 E(kin)=33.969 temperature=1.359 | | Etotal =59.728 grad(E)=0.128 E(BOND)=27.672 E(ANGL)=29.316 | | E(DIHE)=12.961 E(IMPR)=10.869 E(VDW )=38.095 E(ELEC)=40.940 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=7.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15656.818 E(kin)=6919.116 temperature=276.799 | | Etotal =-22575.934 grad(E)=25.797 E(BOND)=2610.377 E(ANGL)=1962.196 | | E(DIHE)=3927.556 E(IMPR)=473.328 E(VDW )=1416.707 E(ELEC)=-33060.243 | | E(HARM)=0.000 E(CDIH)=20.245 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 150 steps ----------------------- | E(kin)+E(total)=265.419 E(kin)=60.419 temperature=2.417 | | Etotal =228.390 grad(E)=0.271 E(BOND)=37.729 E(ANGL)=62.205 | | E(DIHE)=15.797 E(IMPR)=28.013 E(VDW )=117.395 E(ELEC)=250.764 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=8.980 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1109379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15961.176 E(kin)=6798.272 temperature=271.965 | | Etotal =-22759.448 grad(E)=25.730 E(BOND)=2643.189 E(ANGL)=1967.889 | | E(DIHE)=3913.811 E(IMPR)=452.492 E(VDW )=1476.579 E(ELEC)=-33300.307 | | E(HARM)=0.000 E(CDIH)=18.841 E(NCS )=0.000 E(NOE )=68.058 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16000.566 E(kin)=6870.517 temperature=274.855 | | Etotal =-22871.083 grad(E)=25.493 E(BOND)=2587.505 E(ANGL)=1929.695 | | E(DIHE)=3915.930 E(IMPR)=459.714 E(VDW )=1457.647 E(ELEC)=-33310.547 | | E(HARM)=0.000 E(CDIH)=19.058 E(NCS )=0.000 E(NOE )=69.916 | | 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)=30.396 E(kin)=38.421 temperature=1.537 | | Etotal =48.425 grad(E)=0.119 E(BOND)=30.500 E(ANGL)=33.104 | | E(DIHE)=8.225 E(IMPR)=10.259 E(VDW )=19.193 E(ELEC)=33.397 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=7.258 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15742.755 E(kin)=6906.967 temperature=276.313 | | Etotal =-22649.721 grad(E)=25.721 E(BOND)=2604.659 E(ANGL)=1954.070 | | E(DIHE)=3924.649 E(IMPR)=469.925 E(VDW )=1426.942 E(ELEC)=-33122.819 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=72.903 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=274.266 E(kin)=59.580 temperature=2.383 | | Etotal =236.731 grad(E)=0.276 E(BOND)=37.393 E(ANGL)=58.087 | | E(DIHE)=15.147 E(IMPR)=25.487 E(VDW )=103.646 E(ELEC)=243.286 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=8.753 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.03978 -0.02029 0.01775 ang. mom. [amu A/ps] : -53079.52139-155432.59361 314597.60118 kin. ener. [Kcal/mol] : 1.15723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-16418.015 E(kin)=6181.840 temperature=247.305 | | Etotal =-22599.855 grad(E)=26.088 E(BOND)=2601.547 E(ANGL)=2035.411 | | E(DIHE)=3913.811 E(IMPR)=586.204 E(VDW )=1476.579 E(ELEC)=-33300.307 | | E(HARM)=0.000 E(CDIH)=18.841 E(NCS )=0.000 E(NOE )=68.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1112086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17186.720 E(kin)=6259.734 temperature=250.421 | | Etotal =-23446.454 grad(E)=24.929 E(BOND)=2497.862 E(ANGL)=1836.708 | | E(DIHE)=3921.056 E(IMPR)=447.179 E(VDW )=1568.958 E(ELEC)=-33821.510 | | E(HARM)=0.000 E(CDIH)=20.695 E(NCS )=0.000 E(NOE )=82.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16893.869 E(kin)=6344.340 temperature=253.805 | | Etotal =-23238.209 grad(E)=25.039 E(BOND)=2490.214 E(ANGL)=1868.481 | | E(DIHE)=3913.670 E(IMPR)=465.139 E(VDW )=1465.306 E(ELEC)=-33531.809 | | E(HARM)=0.000 E(CDIH)=21.610 E(NCS )=0.000 E(NOE )=69.180 | | 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)=253.739 E(kin)=60.514 temperature=2.421 | | Etotal =218.765 grad(E)=0.292 E(BOND)=41.065 E(ANGL)=50.363 | | E(DIHE)=7.843 E(IMPR)=35.889 E(VDW )=35.242 E(ELEC)=155.582 | | E(HARM)=0.000 E(CDIH)=4.903 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 | ------------------------------------------------------------------------------- NBONDS: found 1112592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17423.457 E(kin)=6257.609 temperature=250.336 | | Etotal =-23681.066 grad(E)=24.339 E(BOND)=2454.078 E(ANGL)=1785.497 | | E(DIHE)=3926.347 E(IMPR)=428.905 E(VDW )=1743.311 E(ELEC)=-34119.153 | | E(HARM)=0.000 E(CDIH)=23.743 E(NCS )=0.000 E(NOE )=76.205 | | 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)=-17345.027 E(kin)=6276.911 temperature=251.108 | | Etotal =-23621.939 grad(E)=24.602 E(BOND)=2449.775 E(ANGL)=1815.906 | | E(DIHE)=3922.445 E(IMPR)=431.639 E(VDW )=1713.648 E(ELEC)=-34045.978 | | E(HARM)=0.000 E(CDIH)=20.387 E(NCS )=0.000 E(NOE )=70.239 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.433 E(kin)=41.962 temperature=1.679 | | Etotal =71.369 grad(E)=0.219 E(BOND)=38.242 E(ANGL)=29.808 | | E(DIHE)=5.026 E(IMPR)=11.673 E(VDW )=38.869 E(ELEC)=75.156 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=7.557 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17119.448 E(kin)=6310.625 temperature=252.457 | | Etotal =-23430.074 grad(E)=24.820 E(BOND)=2469.995 E(ANGL)=1842.194 | | E(DIHE)=3918.058 E(IMPR)=448.389 E(VDW )=1589.477 E(ELEC)=-33788.893 | | E(HARM)=0.000 E(CDIH)=20.999 E(NCS )=0.000 E(NOE )=69.709 | | 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 100 steps ----------------------- | E(kin)+E(total)=293.256 E(kin)=62.033 temperature=2.482 | | Etotal =251.571 grad(E)=0.338 E(BOND)=44.534 E(ANGL)=49.026 | | E(DIHE)=7.915 E(IMPR)=31.507 E(VDW )=129.595 E(ELEC)=284.639 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=7.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1113882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17352.798 E(kin)=6230.222 temperature=249.240 | | Etotal =-23583.020 grad(E)=24.568 E(BOND)=2455.921 E(ANGL)=1778.651 | | E(DIHE)=3932.661 E(IMPR)=419.304 E(VDW )=1522.647 E(ELEC)=-33785.170 | | E(HARM)=0.000 E(CDIH)=27.851 E(NCS )=0.000 E(NOE )=65.115 | | 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)=-17378.783 E(kin)=6240.863 temperature=249.666 | | Etotal =-23619.645 grad(E)=24.551 E(BOND)=2430.114 E(ANGL)=1799.088 | | E(DIHE)=3926.073 E(IMPR)=437.120 E(VDW )=1606.686 E(ELEC)=-33906.085 | | E(HARM)=0.000 E(CDIH)=19.700 E(NCS )=0.000 E(NOE )=67.658 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.564 E(kin)=35.243 temperature=1.410 | | Etotal =40.387 grad(E)=0.154 E(BOND)=27.873 E(ANGL)=27.226 | | E(DIHE)=5.368 E(IMPR)=11.271 E(VDW )=83.888 E(ELEC)=108.932 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=7.118 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17205.893 E(kin)=6287.371 temperature=251.526 | | Etotal =-23493.264 grad(E)=24.730 E(BOND)=2456.701 E(ANGL)=1827.825 | | E(DIHE)=3920.730 E(IMPR)=444.632 E(VDW )=1595.213 E(ELEC)=-33827.957 | | E(HARM)=0.000 E(CDIH)=20.566 E(NCS )=0.000 E(NOE )=69.026 | | 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 150 steps ----------------------- | E(kin)+E(total)=269.250 E(kin)=63.725 temperature=2.549 | | Etotal =225.215 grad(E)=0.317 E(BOND)=43.984 E(ANGL)=47.564 | | E(DIHE)=8.102 E(IMPR)=27.062 E(VDW )=116.654 E(ELEC)=247.023 | | E(HARM)=0.000 E(CDIH)=3.869 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 1116053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17365.684 E(kin)=6259.657 temperature=250.418 | | Etotal =-23625.341 grad(E)=24.582 E(BOND)=2443.617 E(ANGL)=1803.409 | | E(DIHE)=3904.439 E(IMPR)=432.365 E(VDW )=1461.586 E(ELEC)=-33756.210 | | E(HARM)=0.000 E(CDIH)=17.907 E(NCS )=0.000 E(NOE )=67.546 | | 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)=-17343.623 E(kin)=6251.404 temperature=250.087 | | Etotal =-23595.027 grad(E)=24.580 E(BOND)=2437.931 E(ANGL)=1816.788 | | E(DIHE)=3918.598 E(IMPR)=438.496 E(VDW )=1460.920 E(ELEC)=-33757.571 | | E(HARM)=0.000 E(CDIH)=18.342 E(NCS )=0.000 E(NOE )=71.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.339 E(kin)=24.578 temperature=0.983 | | Etotal =26.572 grad(E)=0.075 E(BOND)=26.442 E(ANGL)=21.341 | | E(DIHE)=11.812 E(IMPR)=11.417 E(VDW )=38.288 E(ELEC)=42.355 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=4.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17240.325 E(kin)=6278.379 temperature=251.167 | | Etotal =-23518.705 grad(E)=24.693 E(BOND)=2452.009 E(ANGL)=1825.066 | | E(DIHE)=3920.197 E(IMPR)=443.098 E(VDW )=1561.640 E(ELEC)=-33810.361 | | E(HARM)=0.000 E(CDIH)=20.010 E(NCS )=0.000 E(NOE )=69.637 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.763 E(kin)=58.645 temperature=2.346 | | Etotal =200.398 grad(E)=0.284 E(BOND)=41.131 E(ANGL)=42.819 | | E(DIHE)=9.218 E(IMPR)=24.268 E(VDW )=118.127 E(ELEC)=217.124 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=6.751 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.05791 0.03347 0.00866 ang. mom. [amu A/ps] : 139879.50730-157984.06594-215222.17860 kin. ener. [Kcal/mol] : 2.27905 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-17970.758 E(kin)=5497.952 temperature=219.946 | | Etotal =-23468.710 grad(E)=25.235 E(BOND)=2407.981 E(ANGL)=1864.050 | | E(DIHE)=3904.439 E(IMPR)=563.991 E(VDW )=1461.586 E(ELEC)=-33756.210 | | E(HARM)=0.000 E(CDIH)=17.907 E(NCS )=0.000 E(NOE )=67.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1118318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18608.955 E(kin)=5621.550 temperature=224.890 | | Etotal =-24230.505 grad(E)=24.262 E(BOND)=2414.514 E(ANGL)=1643.790 | | E(DIHE)=3925.794 E(IMPR)=421.293 E(VDW )=1520.109 E(ELEC)=-34245.372 | | E(HARM)=0.000 E(CDIH)=20.677 E(NCS )=0.000 E(NOE )=68.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18330.831 E(kin)=5704.221 temperature=228.197 | | Etotal =-24035.052 grad(E)=24.317 E(BOND)=2344.779 E(ANGL)=1715.334 | | E(DIHE)=3922.325 E(IMPR)=437.793 E(VDW )=1421.068 E(ELEC)=-33962.949 | | E(HARM)=0.000 E(CDIH)=16.859 E(NCS )=0.000 E(NOE )=69.738 | | 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)=212.242 E(kin)=50.301 temperature=2.012 | | Etotal =195.384 grad(E)=0.269 E(BOND)=47.703 E(ANGL)=42.837 | | E(DIHE)=9.936 E(IMPR)=24.375 E(VDW )=42.113 E(ELEC)=146.511 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=2.453 | | 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 1118779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18900.988 E(kin)=5610.775 temperature=224.459 | | Etotal =-24511.763 grad(E)=23.728 E(BOND)=2365.283 E(ANGL)=1613.453 | | E(DIHE)=3899.213 E(IMPR)=403.460 E(VDW )=1843.578 E(ELEC)=-34723.936 | | E(HARM)=0.000 E(CDIH)=18.571 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18750.024 E(kin)=5659.203 temperature=226.396 | | Etotal =-24409.227 grad(E)=23.871 E(BOND)=2302.606 E(ANGL)=1638.846 | | E(DIHE)=3918.559 E(IMPR)=416.542 E(VDW )=1608.477 E(ELEC)=-34380.842 | | E(HARM)=0.000 E(CDIH)=17.995 E(NCS )=0.000 E(NOE )=68.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.030 E(kin)=30.282 temperature=1.211 | | Etotal =87.175 grad(E)=0.152 E(BOND)=40.556 E(ANGL)=19.892 | | E(DIHE)=13.429 E(IMPR)=9.903 E(VDW )=104.181 E(ELEC)=161.478 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=3.684 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18540.428 E(kin)=5681.712 temperature=227.297 | | Etotal =-24222.140 grad(E)=24.094 E(BOND)=2323.692 E(ANGL)=1677.090 | | E(DIHE)=3920.442 E(IMPR)=427.167 E(VDW )=1514.773 E(ELEC)=-34171.895 | | E(HARM)=0.000 E(CDIH)=17.427 E(NCS )=0.000 E(NOE )=69.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.232 E(kin)=47.226 temperature=1.889 | | Etotal =240.601 grad(E)=0.312 E(BOND)=49.039 E(ANGL)=50.774 | | E(DIHE)=11.961 E(IMPR)=21.425 E(VDW )=122.858 E(ELEC)=259.671 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=3.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1120689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18958.950 E(kin)=5631.424 temperature=225.285 | | Etotal =-24590.375 grad(E)=23.754 E(BOND)=2337.419 E(ANGL)=1619.470 | | E(DIHE)=3895.080 E(IMPR)=426.099 E(VDW )=1732.770 E(ELEC)=-34695.972 | | E(HARM)=0.000 E(CDIH)=18.269 E(NCS )=0.000 E(NOE )=76.490 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18934.203 E(kin)=5631.918 temperature=225.305 | | Etotal =-24566.121 grad(E)=23.681 E(BOND)=2309.030 E(ANGL)=1628.138 | | E(DIHE)=3892.499 E(IMPR)=409.410 E(VDW )=1823.845 E(ELEC)=-34721.648 | | E(HARM)=0.000 E(CDIH)=21.060 E(NCS )=0.000 E(NOE )=71.546 | | 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)=24.322 E(kin)=23.041 temperature=0.922 | | Etotal =31.799 grad(E)=0.143 E(BOND)=37.545 E(ANGL)=18.602 | | E(DIHE)=6.702 E(IMPR)=16.586 E(VDW )=47.491 E(ELEC)=52.158 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=5.827 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18671.686 E(kin)=5665.114 temperature=226.633 | | Etotal =-24336.800 grad(E)=23.956 E(BOND)=2318.805 E(ANGL)=1660.773 | | E(DIHE)=3911.128 E(IMPR)=421.248 E(VDW )=1617.797 E(ELEC)=-34355.146 | | E(HARM)=0.000 E(CDIH)=18.638 E(NCS )=0.000 E(NOE )=69.958 | | 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 150 steps ----------------------- | E(kin)+E(total)=284.957 E(kin)=47.062 temperature=1.883 | | Etotal =255.389 grad(E)=0.331 E(BOND)=46.053 E(ANGL)=48.647 | | E(DIHE)=16.849 E(IMPR)=21.628 E(VDW )=179.005 E(ELEC)=336.186 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=4.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1124386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19067.249 E(kin)=5562.656 temperature=222.534 | | Etotal =-24629.905 grad(E)=23.804 E(BOND)=2358.394 E(ANGL)=1628.988 | | E(DIHE)=3917.681 E(IMPR)=408.498 E(VDW )=1765.170 E(ELEC)=-34801.915 | | E(HARM)=0.000 E(CDIH)=15.973 E(NCS )=0.000 E(NOE )=77.305 | | 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)=-19008.822 E(kin)=5636.710 temperature=225.497 | | Etotal =-24645.531 grad(E)=23.581 E(BOND)=2295.183 E(ANGL)=1633.227 | | E(DIHE)=3914.748 E(IMPR)=403.530 E(VDW )=1763.801 E(ELEC)=-34744.796 | | E(HARM)=0.000 E(CDIH)=20.203 E(NCS )=0.000 E(NOE )=68.573 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.274 E(kin)=30.070 temperature=1.203 | | Etotal =51.084 grad(E)=0.205 E(BOND)=36.715 E(ANGL)=20.804 | | E(DIHE)=10.578 E(IMPR)=15.418 E(VDW )=17.171 E(ELEC)=46.161 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=5.228 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18755.970 E(kin)=5658.013 temperature=226.349 | | Etotal =-24413.983 grad(E)=23.863 E(BOND)=2312.899 E(ANGL)=1653.886 | | E(DIHE)=3912.033 E(IMPR)=416.819 E(VDW )=1654.298 E(ELEC)=-34452.559 | | E(HARM)=0.000 E(CDIH)=19.030 E(NCS )=0.000 E(NOE )=69.612 | | 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 200 steps ----------------------- | E(kin)+E(total)=287.467 E(kin)=45.149 temperature=1.806 | | Etotal =259.695 grad(E)=0.345 E(BOND)=45.081 E(ANGL)=45.004 | | E(DIHE)=15.599 E(IMPR)=21.659 E(VDW )=167.638 E(ELEC)=337.292 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=4.657 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.01532 -0.02453 -0.01918 ang. mom. [amu A/ps] : 62707.71746-118241.12293-152558.21187 kin. ener. [Kcal/mol] : 0.60338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-19507.903 E(kin)=5070.212 temperature=202.834 | | Etotal =-24578.114 grad(E)=23.943 E(BOND)=2323.279 E(ANGL)=1687.604 | | E(DIHE)=3917.681 E(IMPR)=436.788 E(VDW )=1765.170 E(ELEC)=-34801.915 | | E(HARM)=0.000 E(CDIH)=15.973 E(NCS )=0.000 E(NOE )=77.305 | | 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 1128171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20173.205 E(kin)=4988.100 temperature=199.549 | | Etotal =-25161.305 grad(E)=22.774 E(BOND)=2232.300 E(ANGL)=1523.292 | | E(DIHE)=3917.088 E(IMPR)=391.982 E(VDW )=1708.968 E(ELEC)=-35026.848 | | E(HARM)=0.000 E(CDIH)=18.471 E(NCS )=0.000 E(NOE )=73.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19958.911 E(kin)=5078.200 temperature=203.153 | | Etotal =-25037.111 grad(E)=22.972 E(BOND)=2203.808 E(ANGL)=1554.207 | | E(DIHE)=3916.826 E(IMPR)=393.661 E(VDW )=1703.388 E(ELEC)=-34900.714 | | E(HARM)=0.000 E(CDIH)=17.741 E(NCS )=0.000 E(NOE )=73.973 | | 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)=194.307 E(kin)=63.776 temperature=2.551 | | Etotal =146.870 grad(E)=0.260 E(BOND)=42.854 E(ANGL)=40.506 | | E(DIHE)=11.283 E(IMPR)=14.811 E(VDW )=26.908 E(ELEC)=73.787 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=7.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1128329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20386.242 E(kin)=5046.724 temperature=201.894 | | Etotal =-25432.965 grad(E)=22.304 E(BOND)=2197.045 E(ANGL)=1468.493 | | E(DIHE)=3915.392 E(IMPR)=352.670 E(VDW )=1891.207 E(ELEC)=-35344.622 | | E(HARM)=0.000 E(CDIH)=23.749 E(NCS )=0.000 E(NOE )=63.101 | | 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)=-20264.255 E(kin)=5026.577 temperature=201.088 | | Etotal =-25290.832 grad(E)=22.603 E(BOND)=2177.380 E(ANGL)=1501.233 | | E(DIHE)=3908.063 E(IMPR)=366.716 E(VDW )=1841.503 E(ELEC)=-35174.290 | | E(HARM)=0.000 E(CDIH)=19.181 E(NCS )=0.000 E(NOE )=69.384 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.997 E(kin)=34.559 temperature=1.383 | | Etotal =76.499 grad(E)=0.171 E(BOND)=37.658 E(ANGL)=18.792 | | E(DIHE)=5.574 E(IMPR)=15.108 E(VDW )=69.621 E(ELEC)=118.486 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=3.531 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20111.583 E(kin)=5052.389 temperature=202.121 | | Etotal =-25163.971 grad(E)=22.787 E(BOND)=2190.594 E(ANGL)=1527.720 | | E(DIHE)=3912.444 E(IMPR)=380.189 E(VDW )=1772.445 E(ELEC)=-35037.502 | | E(HARM)=0.000 E(CDIH)=18.461 E(NCS )=0.000 E(NOE )=71.678 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=210.319 E(kin)=57.421 temperature=2.297 | | Etotal =172.641 grad(E)=0.287 E(BOND)=42.449 E(ANGL)=41.213 | | E(DIHE)=9.919 E(IMPR)=20.133 E(VDW )=86.917 E(ELEC)=168.679 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=6.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1129948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20438.091 E(kin)=4987.176 temperature=199.512 | | Etotal =-25425.268 grad(E)=22.423 E(BOND)=2201.794 E(ANGL)=1490.237 | | E(DIHE)=3905.999 E(IMPR)=362.344 E(VDW )=1869.430 E(ELEC)=-35345.576 | | E(HARM)=0.000 E(CDIH)=20.053 E(NCS )=0.000 E(NOE )=70.451 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20414.089 E(kin)=5004.411 temperature=200.201 | | Etotal =-25418.500 grad(E)=22.411 E(BOND)=2155.699 E(ANGL)=1483.137 | | E(DIHE)=3912.326 E(IMPR)=367.641 E(VDW )=1876.761 E(ELEC)=-35296.867 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=65.842 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.269 E(kin)=30.996 temperature=1.240 | | Etotal =33.084 grad(E)=0.116 E(BOND)=37.049 E(ANGL)=16.061 | | E(DIHE)=5.397 E(IMPR)=10.095 E(VDW )=18.902 E(ELEC)=34.179 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(CARB)=0.000 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)=-20212.418 E(kin)=5036.396 temperature=201.481 | | Etotal =-25248.814 grad(E)=22.662 E(BOND)=2178.962 E(ANGL)=1512.859 | | E(DIHE)=3912.405 E(IMPR)=376.006 E(VDW )=1807.217 E(ELEC)=-35123.957 | | E(HARM)=0.000 E(CDIH)=17.961 E(NCS )=0.000 E(NOE )=69.733 | | 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)=223.464 E(kin)=55.044 temperature=2.202 | | Etotal =186.095 grad(E)=0.301 E(BOND)=43.925 E(ANGL)=40.743 | | E(DIHE)=8.678 E(IMPR)=18.417 E(VDW )=87.027 E(ELEC)=185.221 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=6.940 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1132987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20459.804 E(kin)=5022.140 temperature=200.911 | | Etotal =-25481.944 grad(E)=22.316 E(BOND)=2164.233 E(ANGL)=1502.220 | | E(DIHE)=3936.150 E(IMPR)=378.351 E(VDW )=1873.380 E(ELEC)=-35411.684 | | E(HARM)=0.000 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=60.992 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20463.418 E(kin)=5003.011 temperature=200.145 | | Etotal =-25466.429 grad(E)=22.350 E(BOND)=2148.998 E(ANGL)=1498.776 | | E(DIHE)=3924.497 E(IMPR)=359.889 E(VDW )=1854.599 E(ELEC)=-35338.709 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=69.881 | | 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)=22.365 E(kin)=23.365 temperature=0.935 | | Etotal =28.556 grad(E)=0.077 E(BOND)=41.137 E(ANGL)=20.634 | | E(DIHE)=7.079 E(IMPR)=8.445 E(VDW )=11.852 E(ELEC)=51.107 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=5.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20275.168 E(kin)=5028.050 temperature=201.147 | | Etotal =-25303.218 grad(E)=22.584 E(BOND)=2171.471 E(ANGL)=1509.338 | | E(DIHE)=3915.428 E(IMPR)=371.977 E(VDW )=1819.063 E(ELEC)=-35177.645 | | E(HARM)=0.000 E(CDIH)=17.381 E(NCS )=0.000 E(NOE )=69.770 | | E(COUP)=0.000 E(CARB)=0.000 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)=222.238 E(kin)=51.165 temperature=2.047 | | Etotal =187.235 grad(E)=0.296 E(BOND)=45.149 E(ANGL)=37.265 | | E(DIHE)=9.819 E(IMPR)=17.914 E(VDW )=78.334 E(ELEC)=187.164 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=6.511 | | 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] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.02286 0.01440 0.04465 ang. mom. [amu A/ps] : -46031.76544 5932.08673-383825.47686 kin. ener. [Kcal/mol] : 1.36494 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-21056.382 E(kin)=4388.240 temperature=175.552 | | Etotal =-25444.622 grad(E)=22.394 E(BOND)=2134.433 E(ANGL)=1555.910 | | E(DIHE)=3936.150 E(IMPR)=391.782 E(VDW )=1873.380 E(ELEC)=-35411.684 | | E(HARM)=0.000 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=60.992 | | 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 1135778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21760.015 E(kin)=4441.342 temperature=177.676 | | Etotal =-26201.357 grad(E)=20.845 E(BOND)=2042.040 E(ANGL)=1358.548 | | E(DIHE)=3917.437 E(IMPR)=326.958 E(VDW )=2001.131 E(ELEC)=-35932.832 | | E(HARM)=0.000 E(CDIH)=19.002 E(NCS )=0.000 E(NOE )=66.359 | | 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)=-21491.507 E(kin)=4460.316 temperature=178.435 | | Etotal =-25951.824 grad(E)=21.308 E(BOND)=2039.643 E(ANGL)=1406.389 | | E(DIHE)=3921.843 E(IMPR)=342.509 E(VDW )=1910.126 E(ELEC)=-35651.269 | | E(HARM)=0.000 E(CDIH)=14.988 E(NCS )=0.000 E(NOE )=63.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=215.153 E(kin)=47.858 temperature=1.915 | | Etotal =182.866 grad(E)=0.290 E(BOND)=44.301 E(ANGL)=35.604 | | E(DIHE)=7.529 E(IMPR)=14.310 E(VDW )=28.960 E(ELEC)=139.765 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=2.908 | | 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 1136356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21873.957 E(kin)=4346.176 temperature=173.869 | | Etotal =-26220.134 grad(E)=20.815 E(BOND)=2049.739 E(ANGL)=1353.745 | | E(DIHE)=3920.928 E(IMPR)=342.318 E(VDW )=2161.374 E(ELEC)=-36131.568 | | E(HARM)=0.000 E(CDIH)=17.539 E(NCS )=0.000 E(NOE )=65.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21851.733 E(kin)=4385.951 temperature=175.460 | | Etotal =-26237.684 grad(E)=20.924 E(BOND)=2009.253 E(ANGL)=1351.196 | | E(DIHE)=3911.649 E(IMPR)=330.821 E(VDW )=2055.917 E(ELEC)=-35977.207 | | E(HARM)=0.000 E(CDIH)=18.025 E(NCS )=0.000 E(NOE )=62.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.396 E(kin)=25.784 temperature=1.032 | | Etotal =28.803 grad(E)=0.114 E(BOND)=40.817 E(ANGL)=14.911 | | E(DIHE)=5.199 E(IMPR)=10.075 E(VDW )=52.725 E(ELEC)=84.518 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=3.796 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21671.620 E(kin)=4423.134 temperature=176.947 | | Etotal =-26094.754 grad(E)=21.116 E(BOND)=2024.448 E(ANGL)=1378.793 | | E(DIHE)=3916.746 E(IMPR)=336.665 E(VDW )=1983.021 E(ELEC)=-35814.238 | | E(HARM)=0.000 E(CDIH)=16.506 E(NCS )=0.000 E(NOE )=63.305 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=236.946 E(kin)=53.480 temperature=2.139 | | Etotal =193.814 grad(E)=0.293 E(BOND)=45.224 E(ANGL)=38.814 | | E(DIHE)=8.237 E(IMPR)=13.685 E(VDW )=84.398 E(ELEC)=199.744 | | E(HARM)=0.000 E(CDIH)=3.096 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 | ------------------------------------------------------------------------------- NBONDS: found 1138098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21914.671 E(kin)=4381.206 temperature=175.270 | | Etotal =-26295.877 grad(E)=20.665 E(BOND)=2014.410 E(ANGL)=1360.678 | | E(DIHE)=3916.972 E(IMPR)=338.918 E(VDW )=2072.386 E(ELEC)=-36088.212 | | E(HARM)=0.000 E(CDIH)=22.921 E(NCS )=0.000 E(NOE )=66.049 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21884.021 E(kin)=4380.487 temperature=175.241 | | Etotal =-26264.508 grad(E)=20.869 E(BOND)=2012.318 E(ANGL)=1350.358 | | E(DIHE)=3911.291 E(IMPR)=338.144 E(VDW )=2109.080 E(ELEC)=-36068.121 | | E(HARM)=0.000 E(CDIH)=19.733 E(NCS )=0.000 E(NOE )=62.688 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.371 E(kin)=21.726 temperature=0.869 | | Etotal =33.346 grad(E)=0.097 E(BOND)=39.837 E(ANGL)=25.047 | | E(DIHE)=8.184 E(IMPR)=9.405 E(VDW )=18.157 E(ELEC)=46.974 | | E(HARM)=0.000 E(CDIH)=2.960 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)=-21742.420 E(kin)=4408.918 temperature=176.379 | | Etotal =-26151.338 grad(E)=21.034 E(BOND)=2020.405 E(ANGL)=1369.315 | | E(DIHE)=3914.928 E(IMPR)=337.158 E(VDW )=2025.041 E(ELEC)=-35898.866 | | E(HARM)=0.000 E(CDIH)=17.582 E(NCS )=0.000 E(NOE )=63.100 | | 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 150 steps ----------------------- | E(kin)+E(total)=218.372 E(kin)=49.682 temperature=1.988 | | Etotal =178.373 grad(E)=0.272 E(BOND)=43.876 E(ANGL)=37.325 | | E(DIHE)=8.612 E(IMPR)=12.443 E(VDW )=91.596 E(ELEC)=204.102 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=3.480 | | 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 1138931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21980.739 E(kin)=4378.806 temperature=175.174 | | Etotal =-26359.545 grad(E)=20.785 E(BOND)=2038.664 E(ANGL)=1341.671 | | E(DIHE)=3925.601 E(IMPR)=327.870 E(VDW )=2110.093 E(ELEC)=-36187.111 | | E(HARM)=0.000 E(CDIH)=18.355 E(NCS )=0.000 E(NOE )=65.312 | | 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)=-21948.832 E(kin)=4382.906 temperature=175.338 | | Etotal =-26331.738 grad(E)=20.801 E(BOND)=2000.705 E(ANGL)=1347.574 | | E(DIHE)=3916.855 E(IMPR)=325.305 E(VDW )=2108.918 E(ELEC)=-36117.927 | | E(HARM)=0.000 E(CDIH)=18.699 E(NCS )=0.000 E(NOE )=68.133 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.776 E(kin)=19.783 temperature=0.791 | | Etotal =28.954 grad(E)=0.096 E(BOND)=35.036 E(ANGL)=18.229 | | E(DIHE)=8.812 E(IMPR)=7.927 E(VDW )=17.664 E(ELEC)=38.280 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=2.516 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21794.023 E(kin)=4402.415 temperature=176.119 | | Etotal =-26196.438 grad(E)=20.975 E(BOND)=2015.480 E(ANGL)=1363.879 | | E(DIHE)=3915.410 E(IMPR)=334.194 E(VDW )=2046.010 E(ELEC)=-35953.631 | | E(HARM)=0.000 E(CDIH)=17.861 E(NCS )=0.000 E(NOE )=64.358 | | 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 200 steps ----------------------- | E(kin)+E(total)=209.510 E(kin)=45.562 temperature=1.823 | | Etotal =173.707 grad(E)=0.260 E(BOND)=42.702 E(ANGL)=34.879 | | E(DIHE)=8.703 E(IMPR)=12.577 E(VDW )=87.690 E(ELEC)=201.512 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=3.926 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.01886 -0.00118 -0.00591 ang. mom. [amu A/ps] : 37598.59164-149025.47440 50662.55702 kin. ener. [Kcal/mol] : 0.19649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-22546.653 E(kin)=3766.065 temperature=150.661 | | Etotal =-26312.718 grad(E)=20.936 E(BOND)=2022.824 E(ANGL)=1392.939 | | E(DIHE)=3925.601 E(IMPR)=339.269 E(VDW )=2110.093 E(ELEC)=-36187.111 | | E(HARM)=0.000 E(CDIH)=18.355 E(NCS )=0.000 E(NOE )=65.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1141632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23208.646 E(kin)=3769.693 temperature=150.807 | | Etotal =-26978.339 grad(E)=19.744 E(BOND)=1914.739 E(ANGL)=1215.793 | | E(DIHE)=3916.850 E(IMPR)=315.370 E(VDW )=2071.193 E(ELEC)=-36496.234 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=65.199 | | 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)=-22947.060 E(kin)=3830.320 temperature=153.232 | | Etotal =-26777.380 grad(E)=19.904 E(BOND)=1905.725 E(ANGL)=1251.666 | | E(DIHE)=3913.177 E(IMPR)=318.635 E(VDW )=2049.731 E(ELEC)=-36296.148 | | E(HARM)=0.000 E(CDIH)=16.806 E(NCS )=0.000 E(NOE )=63.028 | | 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 50 steps ----------------------- | E(kin)+E(total)=204.244 E(kin)=40.183 temperature=1.608 | | Etotal =177.429 grad(E)=0.332 E(BOND)=41.582 E(ANGL)=36.410 | | E(DIHE)=6.714 E(IMPR)=13.269 E(VDW )=29.594 E(ELEC)=112.372 | | E(HARM)=0.000 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=1.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1142719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23291.000 E(kin)=3712.511 temperature=148.519 | | Etotal =-27003.511 grad(E)=19.576 E(BOND)=1956.222 E(ANGL)=1207.008 | | E(DIHE)=3921.623 E(IMPR)=304.694 E(VDW )=2245.305 E(ELEC)=-36717.546 | | E(HARM)=0.000 E(CDIH)=16.156 E(NCS )=0.000 E(NOE )=63.026 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-23263.086 E(kin)=3758.119 temperature=150.344 | | Etotal =-27021.205 grad(E)=19.532 E(BOND)=1892.025 E(ANGL)=1206.935 | | E(DIHE)=3906.594 E(IMPR)=309.701 E(VDW )=2202.886 E(ELEC)=-36618.834 | | E(HARM)=0.000 E(CDIH)=16.822 E(NCS )=0.000 E(NOE )=62.666 | | 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)=24.048 E(kin)=23.072 temperature=0.923 | | Etotal =30.161 grad(E)=0.210 E(BOND)=33.762 E(ANGL)=18.778 | | E(DIHE)=5.551 E(IMPR)=6.208 E(VDW )=54.905 E(ELEC)=79.895 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=3.342 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-23105.073 E(kin)=3794.219 temperature=151.788 | | Etotal =-26899.292 grad(E)=19.718 E(BOND)=1898.875 E(ANGL)=1229.301 | | E(DIHE)=3909.885 E(IMPR)=314.168 E(VDW )=2126.309 E(ELEC)=-36457.491 | | E(HARM)=0.000 E(CDIH)=16.814 E(NCS )=0.000 E(NOE )=62.847 | | 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 100 steps ----------------------- | E(kin)+E(total)=214.744 E(kin)=48.752 temperature=1.950 | | Etotal =176.233 grad(E)=0.334 E(BOND)=38.488 E(ANGL)=36.597 | | E(DIHE)=6.984 E(IMPR)=11.281 E(VDW )=88.370 E(ELEC)=188.512 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=2.652 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1144574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23318.364 E(kin)=3743.942 temperature=149.776 | | Etotal =-27062.306 grad(E)=19.234 E(BOND)=1901.181 E(ANGL)=1183.251 | | E(DIHE)=3898.554 E(IMPR)=314.453 E(VDW )=2153.552 E(ELEC)=-36594.574 | | E(HARM)=0.000 E(CDIH)=14.707 E(NCS )=0.000 E(NOE )=66.570 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-23301.233 E(kin)=3752.738 temperature=150.128 | | Etotal =-27053.971 grad(E)=19.462 E(BOND)=1888.589 E(ANGL)=1210.404 | | E(DIHE)=3901.283 E(IMPR)=306.751 E(VDW )=2226.315 E(ELEC)=-36665.607 | | E(HARM)=0.000 E(CDIH)=16.601 E(NCS )=0.000 E(NOE )=61.692 | | 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)=25.553 E(kin)=21.043 temperature=0.842 | | Etotal =31.606 grad(E)=0.126 E(BOND)=33.734 E(ANGL)=22.947 | | E(DIHE)=5.733 E(IMPR)=7.803 E(VDW )=39.882 E(ELEC)=51.866 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=3.109 | | E(COUP)=0.000 E(CARB)=0.000 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)=-23170.460 E(kin)=3780.392 temperature=151.235 | | Etotal =-26950.852 grad(E)=19.633 E(BOND)=1895.446 E(ANGL)=1223.002 | | E(DIHE)=3907.018 E(IMPR)=311.696 E(VDW )=2159.644 E(ELEC)=-36526.863 | | E(HARM)=0.000 E(CDIH)=16.743 E(NCS )=0.000 E(NOE )=62.462 | | 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 150 steps ----------------------- | E(kin)+E(total)=198.776 E(kin)=45.983 temperature=1.840 | | Etotal =162.343 grad(E)=0.307 E(BOND)=37.288 E(ANGL)=33.879 | | E(DIHE)=7.741 E(IMPR)=10.833 E(VDW )=89.213 E(ELEC)=184.967 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=2.865 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1146117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23310.248 E(kin)=3777.696 temperature=151.127 | | Etotal =-27087.945 grad(E)=19.336 E(BOND)=1867.283 E(ANGL)=1203.283 | | E(DIHE)=3918.627 E(IMPR)=329.123 E(VDW )=2090.158 E(ELEC)=-36576.765 | | E(HARM)=0.000 E(CDIH)=20.911 E(NCS )=0.000 E(NOE )=59.435 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-23288.019 E(kin)=3749.644 temperature=150.005 | | Etotal =-27037.663 grad(E)=19.472 E(BOND)=1876.172 E(ANGL)=1211.351 | | E(DIHE)=3907.952 E(IMPR)=309.747 E(VDW )=2089.371 E(ELEC)=-36509.253 | | E(HARM)=0.000 E(CDIH)=15.202 E(NCS )=0.000 E(NOE )=61.794 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.268 E(kin)=23.700 temperature=0.948 | | Etotal =28.105 grad(E)=0.129 E(BOND)=33.791 E(ANGL)=15.905 | | E(DIHE)=6.745 E(IMPR)=10.347 E(VDW )=41.310 E(ELEC)=44.193 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=6.449 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23199.850 E(kin)=3772.705 temperature=150.927 | | Etotal =-26972.555 grad(E)=19.592 E(BOND)=1890.628 E(ANGL)=1220.089 | | E(DIHE)=3907.252 E(IMPR)=311.208 E(VDW )=2142.076 E(ELEC)=-36522.461 | | E(HARM)=0.000 E(CDIH)=16.358 E(NCS )=0.000 E(NOE )=62.295 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.746 E(kin)=43.630 temperature=1.745 | | Etotal =146.208 grad(E)=0.282 E(BOND)=37.389 E(ANGL)=30.814 | | E(DIHE)=7.515 E(IMPR)=10.747 E(VDW )=85.567 E(ELEC)=161.883 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=4.079 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.00735 0.00576 -0.00441 ang. mom. [amu A/ps] : -8310.01992-155252.03301 29685.55364 kin. ener. [Kcal/mol] : 0.05342 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-23894.606 E(kin)=3140.070 temperature=125.618 | | Etotal =-27034.675 grad(E)=19.512 E(BOND)=1867.283 E(ANGL)=1248.684 | | E(DIHE)=3918.627 E(IMPR)=336.991 E(VDW )=2090.158 E(ELEC)=-36576.765 | | E(HARM)=0.000 E(CDIH)=20.911 E(NCS )=0.000 E(NOE )=59.435 | | 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 1147867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24552.172 E(kin)=3125.579 temperature=125.039 | | Etotal =-27677.751 grad(E)=18.256 E(BOND)=1798.736 E(ANGL)=1092.112 | | E(DIHE)=3893.058 E(IMPR)=296.283 E(VDW )=2167.961 E(ELEC)=-36997.467 | | E(HARM)=0.000 E(CDIH)=13.608 E(NCS )=0.000 E(NOE )=57.958 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24308.958 E(kin)=3204.361 temperature=128.190 | | Etotal =-27513.319 grad(E)=18.338 E(BOND)=1767.035 E(ANGL)=1117.006 | | E(DIHE)=3905.005 E(IMPR)=299.227 E(VDW )=2063.841 E(ELEC)=-36743.150 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=62.332 | | 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 50 steps ----------------------- | E(kin)+E(total)=208.706 E(kin)=47.460 temperature=1.899 | | Etotal =176.412 grad(E)=0.352 E(BOND)=36.685 E(ANGL)=43.536 | | E(DIHE)=8.079 E(IMPR)=12.153 E(VDW )=59.936 E(ELEC)=145.352 | | E(HARM)=0.000 E(CDIH)=2.444 E(NCS )=0.000 E(NOE )=2.425 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1148815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24719.972 E(kin)=3128.570 temperature=125.158 | | Etotal =-27848.542 grad(E)=17.803 E(BOND)=1786.556 E(ANGL)=1060.099 | | E(DIHE)=3908.363 E(IMPR)=291.209 E(VDW )=2374.462 E(ELEC)=-37339.179 | | E(HARM)=0.000 E(CDIH)=12.223 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24657.614 E(kin)=3144.723 temperature=125.805 | | Etotal =-27802.337 grad(E)=17.854 E(BOND)=1745.977 E(ANGL)=1067.191 | | E(DIHE)=3900.452 E(IMPR)=289.482 E(VDW )=2275.448 E(ELEC)=-37155.654 | | E(HARM)=0.000 E(CDIH)=13.681 E(NCS )=0.000 E(NOE )=61.087 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.203 E(kin)=19.524 temperature=0.781 | | Etotal =42.909 grad(E)=0.157 E(BOND)=27.158 E(ANGL)=16.276 | | E(DIHE)=5.455 E(IMPR)=5.900 E(VDW )=59.464 E(ELEC)=98.834 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=3.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24483.286 E(kin)=3174.542 temperature=126.998 | | Etotal =-27657.828 grad(E)=18.096 E(BOND)=1756.506 E(ANGL)=1092.098 | | E(DIHE)=3902.728 E(IMPR)=294.354 E(VDW )=2169.645 E(ELEC)=-36949.402 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=61.710 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.936 E(kin)=46.968 temperature=1.879 | | Etotal =193.298 grad(E)=0.364 E(BOND)=33.949 E(ANGL)=41.237 | | E(DIHE)=7.259 E(IMPR)=10.723 E(VDW )=121.485 E(ELEC)=240.806 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=2.932 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1151936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24733.534 E(kin)=3116.634 temperature=124.681 | | Etotal =-27850.168 grad(E)=17.738 E(BOND)=1755.009 E(ANGL)=1086.542 | | E(DIHE)=3898.434 E(IMPR)=269.459 E(VDW )=2261.107 E(ELEC)=-37201.498 | | E(HARM)=0.000 E(CDIH)=13.581 E(NCS )=0.000 E(NOE )=67.198 | | 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)=-24755.571 E(kin)=3125.642 temperature=125.041 | | Etotal =-27881.213 grad(E)=17.735 E(BOND)=1737.747 E(ANGL)=1062.551 | | E(DIHE)=3901.241 E(IMPR)=287.767 E(VDW )=2331.481 E(ELEC)=-37277.621 | | E(HARM)=0.000 E(CDIH)=14.022 E(NCS )=0.000 E(NOE )=61.600 | | 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)=13.606 E(kin)=20.190 temperature=0.808 | | Etotal =21.551 grad(E)=0.122 E(BOND)=34.547 E(ANGL)=15.719 | | E(DIHE)=4.900 E(IMPR)=8.114 E(VDW )=51.400 E(ELEC)=63.619 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=5.713 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24574.047 E(kin)=3158.242 temperature=126.345 | | Etotal =-27732.289 grad(E)=17.976 E(BOND)=1750.253 E(ANGL)=1082.249 | | E(DIHE)=3902.233 E(IMPR)=292.159 E(VDW )=2223.590 E(ELEC)=-37058.808 | | E(HARM)=0.000 E(CDIH)=14.363 E(NCS )=0.000 E(NOE )=61.673 | | E(COUP)=0.000 E(CARB)=0.000 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)=228.235 E(kin)=46.238 temperature=1.850 | | Etotal =190.140 grad(E)=0.350 E(BOND)=35.276 E(ANGL)=37.551 | | E(DIHE)=6.605 E(IMPR)=10.404 E(VDW )=128.607 E(ELEC)=252.878 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=4.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1153397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24733.303 E(kin)=3137.114 temperature=125.500 | | Etotal =-27870.417 grad(E)=17.657 E(BOND)=1756.102 E(ANGL)=1047.768 | | E(DIHE)=3913.121 E(IMPR)=290.982 E(VDW )=2269.850 E(ELEC)=-37224.414 | | E(HARM)=0.000 E(CDIH)=17.863 E(NCS )=0.000 E(NOE )=58.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24729.058 E(kin)=3125.027 temperature=125.017 | | Etotal =-27854.084 grad(E)=17.779 E(BOND)=1734.683 E(ANGL)=1058.421 | | E(DIHE)=3911.328 E(IMPR)=283.157 E(VDW )=2257.786 E(ELEC)=-37176.530 | | E(HARM)=0.000 E(CDIH)=15.441 E(NCS )=0.000 E(NOE )=61.629 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.497 E(kin)=12.871 temperature=0.515 | | Etotal =14.045 grad(E)=0.083 E(BOND)=25.570 E(ANGL)=15.852 | | E(DIHE)=6.784 E(IMPR)=5.528 E(VDW )=19.116 E(ELEC)=35.086 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=3.734 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24612.800 E(kin)=3149.938 temperature=126.013 | | Etotal =-27762.738 grad(E)=17.926 E(BOND)=1746.360 E(ANGL)=1076.292 | | E(DIHE)=3904.507 E(IMPR)=289.908 E(VDW )=2232.139 E(ELEC)=-37088.239 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=61.662 | | 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 200 steps ----------------------- | E(kin)+E(total)=208.777 E(kin)=43.032 temperature=1.721 | | Etotal =173.048 grad(E)=0.318 E(BOND)=33.797 E(ANGL)=35.026 | | E(DIHE)=7.729 E(IMPR)=10.199 E(VDW )=112.763 E(ELEC)=225.536 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=3.993 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : 0.02275 0.01955 -0.00638 ang. mom. [amu A/ps] :-128602.94936-166123.55221 -80661.01576 kin. ener. [Kcal/mol] : 0.47141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-25335.872 E(kin)=2498.651 temperature=99.959 | | Etotal =-27834.523 grad(E)=17.774 E(BOND)=1756.102 E(ANGL)=1083.663 | | E(DIHE)=3913.121 E(IMPR)=290.982 E(VDW )=2269.850 E(ELEC)=-37224.414 | | E(HARM)=0.000 E(CDIH)=17.863 E(NCS )=0.000 E(NOE )=58.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1154342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26005.432 E(kin)=2516.038 temperature=100.654 | | Etotal =-28521.470 grad(E)=16.136 E(BOND)=1646.634 E(ANGL)=929.789 | | E(DIHE)=3900.286 E(IMPR)=240.120 E(VDW )=2261.683 E(ELEC)=-37579.962 | | E(HARM)=0.000 E(CDIH)=13.767 E(NCS )=0.000 E(NOE )=66.212 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-25747.328 E(kin)=2581.095 temperature=103.257 | | Etotal =-28328.423 grad(E)=16.439 E(BOND)=1619.315 E(ANGL)=959.591 | | E(DIHE)=3911.178 E(IMPR)=266.738 E(VDW )=2224.799 E(ELEC)=-37383.206 | | E(HARM)=0.000 E(CDIH)=14.159 E(NCS )=0.000 E(NOE )=59.002 | | 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)=205.867 E(kin)=42.299 temperature=1.692 | | Etotal =174.282 grad(E)=0.342 E(BOND)=38.198 E(ANGL)=32.879 | | E(DIHE)=5.656 E(IMPR)=11.033 E(VDW )=20.650 E(ELEC)=110.083 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=3.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1153971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26121.389 E(kin)=2495.204 temperature=99.821 | | Etotal =-28616.593 grad(E)=16.006 E(BOND)=1650.862 E(ANGL)=921.116 | | E(DIHE)=3904.335 E(IMPR)=248.694 E(VDW )=2399.844 E(ELEC)=-37815.201 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=60.001 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-26059.118 E(kin)=2513.525 temperature=100.554 | | Etotal =-28572.644 grad(E)=15.957 E(BOND)=1593.548 E(ANGL)=923.962 | | E(DIHE)=3906.535 E(IMPR)=253.954 E(VDW )=2353.289 E(ELEC)=-37678.182 | | E(HARM)=0.000 E(CDIH)=13.065 E(NCS )=0.000 E(NOE )=61.184 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.982 E(kin)=14.965 temperature=0.599 | | Etotal =36.945 grad(E)=0.096 E(BOND)=29.465 E(ANGL)=11.337 | | E(DIHE)=7.204 E(IMPR)=6.698 E(VDW )=52.990 E(ELEC)=92.884 | | E(HARM)=0.000 E(CDIH)=1.499 E(NCS )=0.000 E(NOE )=2.776 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25903.223 E(kin)=2547.310 temperature=101.905 | | Etotal =-28450.533 grad(E)=16.198 E(BOND)=1606.432 E(ANGL)=941.777 | | E(DIHE)=3908.857 E(IMPR)=260.346 E(VDW )=2289.044 E(ELEC)=-37530.694 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=60.093 | | 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 100 steps ----------------------- | E(kin)+E(total)=214.488 E(kin)=46.347 temperature=1.854 | | Etotal =175.443 grad(E)=0.348 E(BOND)=36.464 E(ANGL)=30.367 | | E(DIHE)=6.880 E(IMPR)=11.142 E(VDW )=75.793 E(ELEC)=179.236 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=3.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1154050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26091.837 E(kin)=2508.191 temperature=100.340 | | Etotal =-28600.028 grad(E)=15.937 E(BOND)=1618.157 E(ANGL)=904.142 | | E(DIHE)=3899.752 E(IMPR)=254.379 E(VDW )=2367.093 E(ELEC)=-37720.793 | | E(HARM)=0.000 E(CDIH)=16.022 E(NCS )=0.000 E(NOE )=61.221 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-26110.432 E(kin)=2496.247 temperature=99.862 | | Etotal =-28606.680 grad(E)=15.852 E(BOND)=1584.593 E(ANGL)=916.328 | | E(DIHE)=3899.641 E(IMPR)=253.980 E(VDW )=2372.157 E(ELEC)=-37705.949 | | E(HARM)=0.000 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=57.806 | | 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 50 steps ----------------------- | E(kin)+E(total)=17.197 E(kin)=14.880 temperature=0.595 | | Etotal =22.087 grad(E)=0.107 E(BOND)=24.900 E(ANGL)=13.275 | | E(DIHE)=4.217 E(IMPR)=4.962 E(VDW )=8.540 E(ELEC)=30.744 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=1.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25972.293 E(kin)=2530.289 temperature=101.224 | | Etotal =-28502.582 grad(E)=16.083 E(BOND)=1599.152 E(ANGL)=933.294 | | E(DIHE)=3905.785 E(IMPR)=258.224 E(VDW )=2316.748 E(ELEC)=-37589.112 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=59.331 | | 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)=200.774 E(kin)=45.664 temperature=1.827 | | Etotal =161.558 grad(E)=0.333 E(BOND)=34.627 E(ANGL)=28.591 | | E(DIHE)=7.507 E(IMPR)=9.999 E(VDW )=73.411 E(ELEC)=168.989 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=2.943 | | 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 1153761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26074.376 E(kin)=2503.636 temperature=100.158 | | Etotal =-28578.012 grad(E)=15.815 E(BOND)=1614.807 E(ANGL)=910.465 | | E(DIHE)=3893.427 E(IMPR)=258.271 E(VDW )=2391.806 E(ELEC)=-37721.960 | | E(HARM)=0.000 E(CDIH)=12.988 E(NCS )=0.000 E(NOE )=62.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26103.325 E(kin)=2497.090 temperature=99.896 | | Etotal =-28600.415 grad(E)=15.863 E(BOND)=1585.535 E(ANGL)=922.439 | | E(DIHE)=3898.105 E(IMPR)=253.265 E(VDW )=2324.128 E(ELEC)=-37659.957 | | E(HARM)=0.000 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=62.346 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.956 E(kin)=17.693 temperature=0.708 | | Etotal =25.626 grad(E)=0.177 E(BOND)=24.596 E(ANGL)=16.415 | | E(DIHE)=4.090 E(IMPR)=4.975 E(VDW )=28.934 E(ELEC)=31.990 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=4.633 | | E(COUP)=0.000 E(CARB)=0.000 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)=-26005.051 E(kin)=2521.989 temperature=100.892 | | Etotal =-28527.040 grad(E)=16.028 E(BOND)=1595.748 E(ANGL)=930.580 | | E(DIHE)=3903.865 E(IMPR)=256.984 E(VDW )=2318.593 E(ELEC)=-37606.823 | | E(HARM)=0.000 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=60.085 | | 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 200 steps ----------------------- | E(kin)+E(total)=183.072 E(kin)=42.998 temperature=1.720 | | Etotal =146.747 grad(E)=0.317 E(BOND)=32.944 E(ANGL)=26.505 | | E(DIHE)=7.583 E(IMPR)=9.262 E(VDW )=65.279 E(ELEC)=150.383 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=3.684 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.00523 0.01635 -0.00765 ang. mom. [amu A/ps] :-102289.42375 18231.68802 152205.25868 kin. ener. [Kcal/mol] : 0.17705 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-26695.410 E(kin)=1882.602 temperature=75.313 | | Etotal =-28578.012 grad(E)=15.815 E(BOND)=1614.807 E(ANGL)=910.465 | | E(DIHE)=3893.427 E(IMPR)=258.271 E(VDW )=2391.806 E(ELEC)=-37721.960 | | E(HARM)=0.000 E(CDIH)=12.988 E(NCS )=0.000 E(NOE )=62.185 | | 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 1154565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27393.243 E(kin)=1889.339 temperature=75.583 | | Etotal =-29282.582 grad(E)=13.983 E(BOND)=1473.631 E(ANGL)=772.316 | | E(DIHE)=3896.261 E(IMPR)=227.215 E(VDW )=2409.236 E(ELEC)=-38128.395 | | E(HARM)=0.000 E(CDIH)=15.042 E(NCS )=0.000 E(NOE )=52.112 | | 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)=-27120.923 E(kin)=1959.843 temperature=78.404 | | Etotal =-29080.766 grad(E)=14.259 E(BOND)=1468.547 E(ANGL)=818.870 | | E(DIHE)=3898.887 E(IMPR)=234.677 E(VDW )=2324.323 E(ELEC)=-37895.603 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=56.707 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.412 E(kin)=41.146 temperature=1.646 | | Etotal =181.259 grad(E)=0.423 E(BOND)=35.244 E(ANGL)=36.489 | | E(DIHE)=5.115 E(IMPR)=6.967 E(VDW )=45.580 E(ELEC)=138.652 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=3.586 | | 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 1154862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27498.598 E(kin)=1873.639 temperature=74.955 | | Etotal =-29372.237 grad(E)=13.700 E(BOND)=1467.892 E(ANGL)=775.241 | | E(DIHE)=3897.234 E(IMPR)=217.571 E(VDW )=2573.767 E(ELEC)=-38371.283 | | E(HARM)=0.000 E(CDIH)=12.653 E(NCS )=0.000 E(NOE )=54.689 | | 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)=-27446.205 E(kin)=1886.764 temperature=75.480 | | Etotal =-29332.968 grad(E)=13.705 E(BOND)=1441.270 E(ANGL)=784.923 | | E(DIHE)=3891.701 E(IMPR)=222.239 E(VDW )=2501.095 E(ELEC)=-38239.535 | | E(HARM)=0.000 E(CDIH)=12.378 E(NCS )=0.000 E(NOE )=52.962 | | 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)=27.915 E(kin)=16.200 temperature=0.648 | | Etotal =32.589 grad(E)=0.144 E(BOND)=24.678 E(ANGL)=10.245 | | E(DIHE)=4.842 E(IMPR)=4.265 E(VDW )=44.571 E(ELEC)=78.889 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27283.564 E(kin)=1923.303 temperature=76.942 | | Etotal =-29206.867 grad(E)=13.982 E(BOND)=1454.908 E(ANGL)=801.896 | | E(DIHE)=3895.294 E(IMPR)=228.458 E(VDW )=2412.709 E(ELEC)=-38067.569 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=54.834 | | 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 100 steps ----------------------- | E(kin)+E(total)=222.264 E(kin)=48.092 temperature=1.924 | | Etotal =181.273 grad(E)=0.420 E(BOND)=33.340 E(ANGL)=31.722 | | E(DIHE)=6.142 E(IMPR)=8.488 E(VDW )=99.217 E(ELEC)=205.660 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=3.777 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1156383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27489.964 E(kin)=1897.021 temperature=75.890 | | Etotal =-29386.985 grad(E)=13.572 E(BOND)=1460.226 E(ANGL)=767.310 | | E(DIHE)=3894.090 E(IMPR)=213.310 E(VDW )=2472.667 E(ELEC)=-38268.755 | | E(HARM)=0.000 E(CDIH)=13.903 E(NCS )=0.000 E(NOE )=60.265 | | 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)=-27497.860 E(kin)=1874.329 temperature=74.983 | | Etotal =-29372.189 grad(E)=13.624 E(BOND)=1436.138 E(ANGL)=772.943 | | E(DIHE)=3898.634 E(IMPR)=218.915 E(VDW )=2521.205 E(ELEC)=-38290.063 | | E(HARM)=0.000 E(CDIH)=13.459 E(NCS )=0.000 E(NOE )=56.580 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.031 E(kin)=13.871 temperature=0.555 | | Etotal =14.300 grad(E)=0.102 E(BOND)=22.387 E(ANGL)=9.416 | | E(DIHE)=3.730 E(IMPR)=5.043 E(VDW )=40.702 E(ELEC)=45.242 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=1.312 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-27354.996 E(kin)=1906.979 temperature=76.289 | | Etotal =-29261.975 grad(E)=13.863 E(BOND)=1448.651 E(ANGL)=792.245 | | E(DIHE)=3896.408 E(IMPR)=225.277 E(VDW )=2448.874 E(ELEC)=-38141.734 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=55.416 | | 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 150 steps ----------------------- | E(kin)+E(total)=207.729 E(kin)=46.250 temperature=1.850 | | Etotal =167.477 grad(E)=0.387 E(BOND)=31.407 E(ANGL)=29.778 | | E(DIHE)=5.680 E(IMPR)=8.760 E(VDW )=98.645 E(ELEC)=199.701 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=3.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1157047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27458.060 E(kin)=1866.657 temperature=74.676 | | Etotal =-29324.717 grad(E)=13.720 E(BOND)=1452.508 E(ANGL)=779.483 | | E(DIHE)=3893.231 E(IMPR)=219.974 E(VDW )=2442.337 E(ELEC)=-38180.995 | | E(HARM)=0.000 E(CDIH)=15.788 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)=-27485.587 E(kin)=1870.013 temperature=74.810 | | Etotal =-29355.600 grad(E)=13.652 E(BOND)=1435.416 E(ANGL)=776.045 | | E(DIHE)=3894.581 E(IMPR)=222.878 E(VDW )=2448.725 E(ELEC)=-38202.909 | | E(HARM)=0.000 E(CDIH)=12.950 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)=10.654 E(kin)=10.570 temperature=0.423 | | Etotal =17.215 grad(E)=0.085 E(BOND)=20.832 E(ANGL)=6.425 | | E(DIHE)=4.390 E(IMPR)=4.118 E(VDW )=18.078 E(ELEC)=31.787 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=1.422 | | E(COUP)=0.000 E(CARB)=0.000 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)=-27387.644 E(kin)=1897.737 temperature=75.919 | | Etotal =-29285.381 grad(E)=13.810 E(BOND)=1445.342 E(ANGL)=788.195 | | E(DIHE)=3895.951 E(IMPR)=224.677 E(VDW )=2448.837 E(ELEC)=-38157.028 | | E(HARM)=0.000 E(CDIH)=12.903 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 200 steps ----------------------- | E(kin)+E(total)=188.652 E(kin)=43.456 temperature=1.738 | | Etotal =150.844 grad(E)=0.350 E(BOND)=29.684 E(ANGL)=26.918 | | E(DIHE)=5.444 E(IMPR)=7.929 E(VDW )=85.906 E(ELEC)=175.684 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=2.982 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.01004 -0.00621 0.00002 ang. mom. [amu A/ps] : 54125.44747 74350.86806 -41155.46401 kin. ener. [Kcal/mol] : 0.06977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-28069.808 E(kin)=1254.909 temperature=50.203 | | Etotal =-29324.717 grad(E)=13.720 E(BOND)=1452.508 E(ANGL)=779.483 | | E(DIHE)=3893.231 E(IMPR)=219.974 E(VDW )=2442.337 E(ELEC)=-38180.995 | | E(HARM)=0.000 E(CDIH)=15.788 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 1157647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28761.672 E(kin)=1281.647 temperature=51.272 | | Etotal =-30043.318 grad(E)=11.186 E(BOND)=1307.541 E(ANGL)=651.652 | | E(DIHE)=3877.683 E(IMPR)=183.995 E(VDW )=2477.043 E(ELEC)=-38608.451 | | E(HARM)=0.000 E(CDIH)=11.597 E(NCS )=0.000 E(NOE )=55.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28497.255 E(kin)=1334.130 temperature=53.372 | | Etotal =-29831.384 grad(E)=11.821 E(BOND)=1319.092 E(ANGL)=671.480 | | E(DIHE)=3887.633 E(IMPR)=197.519 E(VDW )=2416.426 E(ELEC)=-38390.321 | | E(HARM)=0.000 E(CDIH)=12.630 E(NCS )=0.000 E(NOE )=54.158 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=211.800 E(kin)=42.374 temperature=1.695 | | Etotal =178.633 grad(E)=0.515 E(BOND)=30.443 E(ANGL)=26.040 | | E(DIHE)=6.025 E(IMPR)=7.242 E(VDW )=31.790 E(ELEC)=136.775 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=1.904 | | 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 1158167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28845.454 E(kin)=1252.579 temperature=50.109 | | Etotal =-30098.033 grad(E)=11.127 E(BOND)=1323.302 E(ANGL)=623.204 | | E(DIHE)=3882.124 E(IMPR)=194.598 E(VDW )=2603.567 E(ELEC)=-38786.411 | | E(HARM)=0.000 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=50.754 | | 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)=-28813.360 E(kin)=1259.387 temperature=50.382 | | Etotal =-30072.747 grad(E)=11.165 E(BOND)=1288.234 E(ANGL)=639.634 | | E(DIHE)=3882.504 E(IMPR)=188.304 E(VDW )=2556.731 E(ELEC)=-38694.084 | | E(HARM)=0.000 E(CDIH)=11.232 E(NCS )=0.000 E(NOE )=54.699 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.946 E(kin)=10.111 temperature=0.404 | | Etotal =22.002 grad(E)=0.141 E(BOND)=20.236 E(ANGL)=10.827 | | E(DIHE)=2.788 E(IMPR)=4.192 E(VDW )=37.320 E(ELEC)=55.967 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=2.541 | | E(COUP)=0.000 E(CARB)=0.000 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)=-28655.307 E(kin)=1296.759 temperature=51.877 | | Etotal =-29952.066 grad(E)=11.493 E(BOND)=1303.663 E(ANGL)=655.557 | | E(DIHE)=3885.068 E(IMPR)=192.911 E(VDW )=2486.578 E(ELEC)=-38542.202 | | E(HARM)=0.000 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=54.429 | | 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 100 steps ----------------------- | E(kin)+E(total)=218.343 E(kin)=48.430 temperature=1.937 | | Etotal =175.388 grad(E)=0.500 E(BOND)=30.103 E(ANGL)=25.519 | | E(DIHE)=5.349 E(IMPR)=7.499 E(VDW )=78.250 E(ELEC)=184.358 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.261 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1159638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28841.844 E(kin)=1260.209 temperature=50.415 | | Etotal =-30102.053 grad(E)=11.033 E(BOND)=1308.190 E(ANGL)=634.510 | | E(DIHE)=3876.550 E(IMPR)=185.856 E(VDW )=2579.114 E(ELEC)=-38752.098 | | E(HARM)=0.000 E(CDIH)=12.429 E(NCS )=0.000 E(NOE )=53.395 | | 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)=-28845.522 E(kin)=1249.454 temperature=49.984 | | Etotal =-30094.975 grad(E)=11.096 E(BOND)=1287.987 E(ANGL)=635.945 | | E(DIHE)=3881.945 E(IMPR)=188.761 E(VDW )=2596.914 E(ELEC)=-38750.027 | | E(HARM)=0.000 E(CDIH)=11.737 E(NCS )=0.000 E(NOE )=51.762 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.372 E(kin)=8.467 temperature=0.339 | | Etotal =8.996 grad(E)=0.075 E(BOND)=15.794 E(ANGL)=6.451 | | E(DIHE)=3.191 E(IMPR)=4.144 E(VDW )=8.149 E(ELEC)=17.979 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=1.810 | | 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)=-28718.712 E(kin)=1280.990 temperature=51.246 | | Etotal =-29999.702 grad(E)=11.361 E(BOND)=1298.438 E(ANGL)=649.019 | | E(DIHE)=3884.027 E(IMPR)=191.528 E(VDW )=2523.357 E(ELEC)=-38611.477 | | E(HARM)=0.000 E(CDIH)=11.866 E(NCS )=0.000 E(NOE )=53.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.572 E(kin)=45.660 temperature=1.827 | | Etotal =158.344 grad(E)=0.451 E(BOND)=27.238 E(ANGL)=23.097 | | E(DIHE)=4.964 E(IMPR)=6.859 E(VDW )=82.520 E(ELEC)=179.901 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=2.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1160536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28800.350 E(kin)=1238.190 temperature=49.534 | | Etotal =-30038.539 grad(E)=11.251 E(BOND)=1309.624 E(ANGL)=651.149 | | E(DIHE)=3877.987 E(IMPR)=198.579 E(VDW )=2570.558 E(ELEC)=-38712.658 | | E(HARM)=0.000 E(CDIH)=13.004 E(NCS )=0.000 E(NOE )=53.217 | | 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)=-28824.353 E(kin)=1244.352 temperature=49.780 | | Etotal =-30068.705 grad(E)=11.143 E(BOND)=1288.761 E(ANGL)=643.059 | | E(DIHE)=3878.148 E(IMPR)=192.182 E(VDW )=2541.868 E(ELEC)=-38677.334 | | E(HARM)=0.000 E(CDIH)=11.641 E(NCS )=0.000 E(NOE )=52.971 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.561 E(kin)=5.447 temperature=0.218 | | Etotal =15.535 grad(E)=0.064 E(BOND)=18.891 E(ANGL)=5.972 | | E(DIHE)=1.765 E(IMPR)=5.492 E(VDW )=17.566 E(ELEC)=32.489 | | E(HARM)=0.000 E(CDIH)=0.804 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 200 steps ----------------------------- | E(kin)+E(total)=-28745.122 E(kin)=1271.831 temperature=50.880 | | Etotal =-30016.953 grad(E)=11.306 E(BOND)=1296.018 E(ANGL)=647.529 | | E(DIHE)=3882.557 E(IMPR)=191.691 E(VDW )=2527.985 E(ELEC)=-38627.941 | | E(HARM)=0.000 E(CDIH)=11.810 E(NCS )=0.000 E(NOE )=53.397 | | E(COUP)=0.000 E(CARB)=0.000 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)=178.914 E(kin)=42.693 temperature=1.708 | | Etotal =140.562 grad(E)=0.403 E(BOND)=25.752 E(ANGL)=20.388 | | E(DIHE)=5.073 E(IMPR)=6.550 E(VDW )=72.447 E(ELEC)=159.218 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=2.392 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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 8386 SELRPN: 1413 atoms have been selected out of 8386 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 8386 SELRPN: 1413 atoms have been selected out of 8386 SELRPN: 1413 atoms have been selected out of 8386 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 SELRPN: 8386 atoms have been selected out of 8386 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 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 SELRPN: 15 atoms have been selected out of 8386 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 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 SELRPN: 6 atoms have been selected out of 8386 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 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 SELRPN: 12 atoms have been selected out of 8386 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 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 SELRPN: 8 atoms have been selected out of 8386 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 161 atoms have been selected out of 8386 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 SELRPN: 173 atoms have been selected out of 8386 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8386 atoms have been selected out of 8386 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= 25158 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 velocity [A/ps] : -0.01118 -0.00416 0.00096 ang. mom. [amu A/ps] : -55417.14242 104029.44686 26506.59932 kin. ener. [Kcal/mol] : 0.07181 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 8.21474 -4.04943 -12.71282 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)=-29414.325 E(kin)=624.214 temperature=24.972 | | Etotal =-30038.539 grad(E)=11.251 E(BOND)=1309.624 E(ANGL)=651.149 | | E(DIHE)=3877.987 E(IMPR)=198.579 E(VDW )=2570.558 E(ELEC)=-38712.658 | | E(HARM)=0.000 E(CDIH)=13.004 E(NCS )=0.000 E(NOE )=53.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1162188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30091.314 E(kin)=653.291 temperature=26.135 | | Etotal =-30744.606 grad(E)=7.811 E(BOND)=1161.720 E(ANGL)=508.960 | | E(DIHE)=3868.826 E(IMPR)=155.863 E(VDW )=2603.553 E(ELEC)=-39105.974 | | E(HARM)=0.000 E(CDIH)=11.214 E(NCS )=0.000 E(NOE )=51.232 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-29843.942 E(kin)=707.522 temperature=28.304 | | Etotal =-30551.464 grad(E)=8.574 E(BOND)=1165.547 E(ANGL)=535.695 | | E(DIHE)=3873.632 E(IMPR)=166.477 E(VDW )=2540.535 E(ELEC)=-38894.266 | | E(HARM)=0.000 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=50.707 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=207.518 E(kin)=45.913 temperature=1.837 | | Etotal =170.972 grad(E)=0.706 E(BOND)=29.355 E(ANGL)=29.776 | | E(DIHE)=3.138 E(IMPR)=9.750 E(VDW )=32.994 E(ELEC)=128.627 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=0.967 | | 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30170.191 E(kin)=626.304 temperature=25.055 | | Etotal =-30796.496 grad(E)=7.517 E(BOND)=1175.430 E(ANGL)=499.075 | | E(DIHE)=3866.930 E(IMPR)=160.257 E(VDW )=2690.233 E(ELEC)=-39244.594 | | E(HARM)=0.000 E(CDIH)=9.611 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30137.341 E(kin)=633.741 temperature=25.353 | | Etotal =-30771.083 grad(E)=7.736 E(BOND)=1140.819 E(ANGL)=503.973 | | E(DIHE)=3870.258 E(IMPR)=158.925 E(VDW )=2653.965 E(ELEC)=-39158.964 | | E(HARM)=0.000 E(CDIH)=10.600 E(NCS )=0.000 E(NOE )=49.341 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.283 E(kin)=12.228 temperature=0.489 | | Etotal =21.552 grad(E)=0.237 E(BOND)=18.912 E(ANGL)=8.800 | | E(DIHE)=2.530 E(IMPR)=2.237 E(VDW )=24.201 E(ELEC)=43.605 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=2.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29990.642 E(kin)=670.631 temperature=26.829 | | Etotal =-30661.273 grad(E)=8.155 E(BOND)=1153.183 E(ANGL)=519.834 | | E(DIHE)=3871.945 E(IMPR)=162.701 E(VDW )=2597.250 E(ELEC)=-39026.615 | | E(HARM)=0.000 E(CDIH)=10.405 E(NCS )=0.000 E(NOE )=50.024 | | 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 100 steps ----------------------- | E(kin)+E(total)=207.986 E(kin)=49.896 temperature=1.996 | | Etotal =164.031 grad(E)=0.673 E(BOND)=27.614 E(ANGL)=27.085 | | E(DIHE)=3.312 E(IMPR)=8.018 E(VDW )=63.669 E(ELEC)=163.522 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=1.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1162946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30152.223 E(kin)=633.614 temperature=25.348 | | Etotal =-30785.837 grad(E)=7.559 E(BOND)=1161.170 E(ANGL)=505.073 | | E(DIHE)=3873.104 E(IMPR)=155.036 E(VDW )=2667.894 E(ELEC)=-39208.904 | | E(HARM)=0.000 E(CDIH)=11.505 E(NCS )=0.000 E(NOE )=49.286 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-30164.704 E(kin)=622.952 temperature=24.921 | | Etotal =-30787.655 grad(E)=7.655 E(BOND)=1141.265 E(ANGL)=505.553 | | E(DIHE)=3870.578 E(IMPR)=158.864 E(VDW )=2683.895 E(ELEC)=-39207.323 | | E(HARM)=0.000 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=49.003 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.176 E(kin)=9.068 temperature=0.363 | | Etotal =11.940 grad(E)=0.153 E(BOND)=20.064 E(ANGL)=7.053 | | E(DIHE)=3.360 E(IMPR)=1.798 E(VDW )=8.649 E(ELEC)=20.077 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=0.784 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-30048.662 E(kin)=654.738 temperature=26.193 | | Etotal =-30703.401 grad(E)=7.988 E(BOND)=1149.210 E(ANGL)=515.074 | | E(DIHE)=3871.489 E(IMPR)=161.422 E(VDW )=2626.132 E(ELEC)=-39086.851 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=49.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.650 E(kin)=46.823 temperature=1.873 | | Etotal =146.746 grad(E)=0.604 E(BOND)=25.964 E(ANGL)=23.473 | | E(DIHE)=3.390 E(IMPR)=6.871 E(VDW )=66.300 E(ELEC)=158.800 | | E(HARM)=0.000 E(CDIH)=0.757 E(NCS )=0.000 E(NOE )=1.746 | | 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 1164672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30108.515 E(kin)=606.617 temperature=24.268 | | Etotal =-30715.132 grad(E)=8.034 E(BOND)=1163.257 E(ANGL)=525.048 | | E(DIHE)=3872.437 E(IMPR)=164.523 E(VDW )=2616.385 E(ELEC)=-39117.784 | | E(HARM)=0.000 E(CDIH)=10.619 E(NCS )=0.000 E(NOE )=50.383 | | 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)=-30138.017 E(kin)=619.299 temperature=24.775 | | Etotal =-30757.316 grad(E)=7.734 E(BOND)=1139.504 E(ANGL)=509.495 | | E(DIHE)=3875.422 E(IMPR)=160.900 E(VDW )=2619.666 E(ELEC)=-39122.333 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=49.455 | | 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)=14.925 E(kin)=6.806 temperature=0.272 | | Etotal =18.807 grad(E)=0.117 E(BOND)=19.000 E(ANGL)=5.572 | | E(DIHE)=1.840 E(IMPR)=3.116 E(VDW )=18.637 E(ELEC)=35.139 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=0.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30071.001 E(kin)=645.878 temperature=25.838 | | Etotal =-30716.879 grad(E)=7.925 E(BOND)=1146.784 E(ANGL)=513.679 | | E(DIHE)=3872.473 E(IMPR)=161.292 E(VDW )=2624.515 E(ELEC)=-39095.721 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=49.626 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.061 E(kin)=43.490 temperature=1.740 | | Etotal =129.554 grad(E)=0.538 E(BOND)=24.769 E(ANGL)=20.660 | | E(DIHE)=3.516 E(IMPR)=6.155 E(VDW )=58.236 E(ELEC)=139.491 | | E(HARM)=0.000 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=1.574 | | 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] : 8.21474 -4.04943 -12.71282 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= 25158 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-30715.132 grad(E)=8.034 E(BOND)=1163.257 E(ANGL)=525.048 | | E(DIHE)=3872.437 E(IMPR)=164.523 E(VDW )=2616.385 E(ELEC)=-39117.784 | | E(HARM)=0.000 E(CDIH)=10.619 E(NCS )=0.000 E(NOE )=50.383 | | 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 =-30723.079 grad(E)=7.861 E(BOND)=1159.567 E(ANGL)=521.642 | | E(DIHE)=3872.468 E(IMPR)=163.735 E(VDW )=2616.274 E(ELEC)=-39117.732 | | E(HARM)=0.000 E(CDIH)=10.591 E(NCS )=0.000 E(NOE )=50.375 | | E(COUP)=0.000 E(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 =-30786.830 grad(E)=6.391 E(BOND)=1129.183 E(ANGL)=494.534 | | E(DIHE)=3872.785 E(IMPR)=157.928 E(VDW )=2615.328 E(ELEC)=-39117.268 | | E(HARM)=0.000 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=50.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-30901.923 grad(E)=4.837 E(BOND)=1057.995 E(ANGL)=450.010 | | E(DIHE)=3874.683 E(IMPR)=158.030 E(VDW )=2612.524 E(ELEC)=-39115.385 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=50.030 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-30921.120 grad(E)=7.972 E(BOND)=1021.399 E(ANGL)=443.043 | | E(DIHE)=3875.115 E(IMPR)=183.235 E(VDW )=2609.522 E(ELEC)=-39113.120 | | E(HARM)=0.000 E(CDIH)=9.749 E(NCS )=0.000 E(NOE )=49.936 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-30941.362 grad(E)=4.192 E(BOND)=1032.522 E(ANGL)=444.559 | | E(DIHE)=3874.889 E(IMPR)=150.171 E(VDW )=2610.675 E(ELEC)=-39114.065 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=49.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-30984.276 grad(E)=2.522 E(BOND)=1010.577 E(ANGL)=433.896 | | E(DIHE)=3874.657 E(IMPR)=142.113 E(VDW )=2608.173 E(ELEC)=-39113.222 | | E(HARM)=0.000 E(CDIH)=9.581 E(NCS )=0.000 E(NOE )=49.947 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-30995.099 grad(E)=3.049 E(BOND)=1003.472 E(ANGL)=429.383 | | E(DIHE)=3874.589 E(IMPR)=144.271 E(VDW )=2606.375 E(ELEC)=-39112.549 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=49.943 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-31009.778 grad(E)=4.086 E(BOND)=996.676 E(ANGL)=424.239 | | E(DIHE)=3874.471 E(IMPR)=146.562 E(VDW )=2603.186 E(ELEC)=-39114.129 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=49.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-31014.259 grad(E)=2.569 E(BOND)=997.545 E(ANGL)=424.931 | | E(DIHE)=3874.459 E(IMPR)=139.006 E(VDW )=2604.170 E(ELEC)=-39113.611 | | E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=49.867 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-31032.389 grad(E)=2.059 E(BOND)=991.510 E(ANGL)=420.565 | | E(DIHE)=3874.388 E(IMPR)=136.649 E(VDW )=2601.574 E(ELEC)=-39116.300 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=49.748 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-31034.648 grad(E)=2.808 E(BOND)=989.981 E(ANGL)=419.282 | | E(DIHE)=3874.398 E(IMPR)=139.703 E(VDW )=2600.352 E(ELEC)=-39117.640 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=49.697 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-31059.722 grad(E)=2.127 E(BOND)=985.947 E(ANGL)=414.124 | | E(DIHE)=3874.017 E(IMPR)=136.158 E(VDW )=2595.671 E(ELEC)=-39124.842 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=49.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-31061.118 grad(E)=2.631 E(BOND)=986.445 E(ANGL)=413.614 | | E(DIHE)=3873.952 E(IMPR)=138.241 E(VDW )=2594.403 E(ELEC)=-39126.977 | | E(HARM)=0.000 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=49.530 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-31075.272 grad(E)=3.499 E(BOND)=986.882 E(ANGL)=410.083 | | E(DIHE)=3873.879 E(IMPR)=144.938 E(VDW )=2589.095 E(ELEC)=-39138.998 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=49.473 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-31077.820 grad(E)=2.406 E(BOND)=985.620 E(ANGL)=410.333 | | E(DIHE)=3873.873 E(IMPR)=138.622 E(VDW )=2590.473 E(ELEC)=-39135.638 | | E(HARM)=0.000 E(CDIH)=9.419 E(NCS )=0.000 E(NOE )=49.478 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-31098.013 grad(E)=1.723 E(BOND)=985.738 E(ANGL)=406.636 | | E(DIHE)=3873.541 E(IMPR)=135.654 E(VDW )=2586.977 E(ELEC)=-39145.315 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=49.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-31103.007 grad(E)=2.432 E(BOND)=989.632 E(ANGL)=405.862 | | E(DIHE)=3873.379 E(IMPR)=137.857 E(VDW )=2584.543 E(ELEC)=-39153.042 | | E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=49.387 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-31131.658 grad(E)=2.243 E(BOND)=994.104 E(ANGL)=401.728 | | E(DIHE)=3872.590 E(IMPR)=138.638 E(VDW )=2579.271 E(ELEC)=-39176.861 | | E(HARM)=0.000 E(CDIH)=9.559 E(NCS )=0.000 E(NOE )=49.312 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-31132.212 grad(E)=2.572 E(BOND)=996.042 E(ANGL)=402.055 | | E(DIHE)=3872.493 E(IMPR)=140.268 E(VDW )=2578.614 E(ELEC)=-39180.648 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=49.314 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-31134.278 grad(E)=5.495 E(BOND)=1008.401 E(ANGL)=402.877 | | E(DIHE)=3872.767 E(IMPR)=158.432 E(VDW )=2574.855 E(ELEC)=-39210.672 | | E(HARM)=0.000 E(CDIH)=9.744 E(NCS )=0.000 E(NOE )=49.318 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-31147.353 grad(E)=2.565 E(BOND)=999.809 E(ANGL)=401.240 | | E(DIHE)=3872.587 E(IMPR)=139.985 E(VDW )=2576.294 E(ELEC)=-39196.236 | | E(HARM)=0.000 E(CDIH)=9.676 E(NCS )=0.000 E(NOE )=49.292 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-31163.627 grad(E)=1.699 E(BOND)=1004.532 E(ANGL)=400.203 | | E(DIHE)=3872.801 E(IMPR)=136.577 E(VDW )=2574.539 E(ELEC)=-39211.030 | | E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=49.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-31163.731 grad(E)=1.833 E(BOND)=1005.353 E(ANGL)=400.303 | | E(DIHE)=3872.826 E(IMPR)=136.925 E(VDW )=2574.428 E(ELEC)=-39212.313 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=49.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-31172.894 grad(E)=1.740 E(BOND)=1005.584 E(ANGL)=399.297 | | E(DIHE)=3872.207 E(IMPR)=135.826 E(VDW )=2573.668 E(ELEC)=-39218.116 | | E(HARM)=0.000 E(CDIH)=9.442 E(NCS )=0.000 E(NOE )=49.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-31172.978 grad(E)=1.915 E(BOND)=1005.790 E(ANGL)=399.300 | | E(DIHE)=3872.147 E(IMPR)=136.277 E(VDW )=2573.605 E(ELEC)=-39218.729 | | E(HARM)=0.000 E(CDIH)=9.439 E(NCS )=0.000 E(NOE )=49.193 | | E(COUP)=0.000 E(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 =-31182.526 grad(E)=1.872 E(BOND)=1004.223 E(ANGL)=398.625 | | E(DIHE)=3871.340 E(IMPR)=135.745 E(VDW )=2572.885 E(ELEC)=-39223.807 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=49.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-31182.536 grad(E)=1.934 E(BOND)=1004.232 E(ANGL)=398.640 | | E(DIHE)=3871.315 E(IMPR)=135.928 E(VDW )=2572.868 E(ELEC)=-39223.977 | | E(HARM)=0.000 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=49.042 | | E(COUP)=0.000 E(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 =-31195.103 grad(E)=1.542 E(BOND)=1000.418 E(ANGL)=398.496 | | E(DIHE)=3871.118 E(IMPR)=133.714 E(VDW )=2572.113 E(ELEC)=-39229.136 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=48.828 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-31196.486 grad(E)=2.068 E(BOND)=999.723 E(ANGL)=399.191 | | E(DIHE)=3871.068 E(IMPR)=135.034 E(VDW )=2571.927 E(ELEC)=-39231.500 | | E(HARM)=0.000 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=48.737 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-31206.283 grad(E)=2.451 E(BOND)=995.606 E(ANGL)=400.813 | | E(DIHE)=3871.182 E(IMPR)=136.356 E(VDW )=2572.103 E(ELEC)=-39239.861 | | E(HARM)=0.000 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=48.462 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-31207.237 grad(E)=1.828 E(BOND)=995.906 E(ANGL)=400.059 | | E(DIHE)=3871.141 E(IMPR)=134.007 E(VDW )=2571.967 E(ELEC)=-39237.946 | | E(HARM)=0.000 E(CDIH)=9.108 E(NCS )=0.000 E(NOE )=48.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-31216.933 grad(E)=1.178 E(BOND)=992.977 E(ANGL)=400.135 | | E(DIHE)=3870.515 E(IMPR)=133.036 E(VDW )=2572.419 E(ELEC)=-39243.416 | | E(HARM)=0.000 E(CDIH)=9.007 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-31217.170 grad(E)=1.353 E(BOND)=992.916 E(ANGL)=400.393 | | E(DIHE)=3870.415 E(IMPR)=133.597 E(VDW )=2572.546 E(ELEC)=-39244.414 | | E(HARM)=0.000 E(CDIH)=9.002 E(NCS )=0.000 E(NOE )=48.375 | | E(COUP)=0.000 E(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 =-31224.183 grad(E)=1.212 E(BOND)=990.517 E(ANGL)=399.593 | | E(DIHE)=3870.116 E(IMPR)=132.803 E(VDW )=2572.980 E(ELEC)=-39247.643 | | E(HARM)=0.000 E(CDIH)=9.126 E(NCS )=0.000 E(NOE )=48.324 | | 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= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-31224.815 grad(E)=1.611 E(BOND)=990.110 E(ANGL)=399.673 | | E(DIHE)=3870.013 E(IMPR)=133.609 E(VDW )=2573.209 E(ELEC)=-39248.941 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=48.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-31230.568 grad(E)=2.235 E(BOND)=989.048 E(ANGL)=399.150 | | E(DIHE)=3869.770 E(IMPR)=135.236 E(VDW )=2574.296 E(ELEC)=-39255.618 | | E(HARM)=0.000 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=48.214 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-31230.943 grad(E)=1.763 E(BOND)=989.036 E(ANGL)=399.092 | | E(DIHE)=3869.813 E(IMPR)=133.829 E(VDW )=2574.049 E(ELEC)=-39254.298 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=48.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-31239.758 grad(E)=1.169 E(BOND)=988.769 E(ANGL)=398.509 | | E(DIHE)=3869.807 E(IMPR)=132.411 E(VDW )=2575.310 E(ELEC)=-39261.940 | | E(HARM)=0.000 E(CDIH)=9.256 E(NCS )=0.000 E(NOE )=48.119 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-31241.854 grad(E)=1.561 E(BOND)=989.935 E(ANGL)=398.985 | | E(DIHE)=3869.853 E(IMPR)=133.448 E(VDW )=2576.483 E(ELEC)=-39267.866 | | E(HARM)=0.000 E(CDIH)=9.259 E(NCS )=0.000 E(NOE )=48.050 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-31248.759 grad(E)=2.031 E(BOND)=993.124 E(ANGL)=399.292 | | E(DIHE)=3869.820 E(IMPR)=135.170 E(VDW )=2578.848 E(ELEC)=-39282.230 | | E(HARM)=0.000 E(CDIH)=9.215 E(NCS )=0.000 E(NOE )=48.001 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-31249.027 grad(E)=1.683 E(BOND)=992.345 E(ANGL)=399.081 | | E(DIHE)=3869.817 E(IMPR)=133.992 E(VDW )=2578.427 E(ELEC)=-39279.910 | | E(HARM)=0.000 E(CDIH)=9.216 E(NCS )=0.000 E(NOE )=48.006 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-31256.519 grad(E)=1.386 E(BOND)=995.957 E(ANGL)=399.051 | | E(DIHE)=3869.680 E(IMPR)=133.692 E(VDW )=2580.628 E(ELEC)=-39292.787 | | E(HARM)=0.000 E(CDIH)=9.234 E(NCS )=0.000 E(NOE )=48.024 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-31256.534 grad(E)=1.448 E(BOND)=996.208 E(ANGL)=399.099 | | E(DIHE)=3869.677 E(IMPR)=133.862 E(VDW )=2580.740 E(ELEC)=-39293.383 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=48.026 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-31263.161 grad(E)=1.245 E(BOND)=998.113 E(ANGL)=397.615 | | E(DIHE)=3869.771 E(IMPR)=133.161 E(VDW )=2582.747 E(ELEC)=-39301.819 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=48.018 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-31263.414 grad(E)=1.501 E(BOND)=998.869 E(ANGL)=397.469 | | E(DIHE)=3869.803 E(IMPR)=133.735 E(VDW )=2583.262 E(ELEC)=-39303.810 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=48.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-31268.612 grad(E)=1.800 E(BOND)=1001.266 E(ANGL)=395.729 | | E(DIHE)=3869.597 E(IMPR)=134.345 E(VDW )=2586.134 E(ELEC)=-39312.920 | | E(HARM)=0.000 E(CDIH)=9.212 E(NCS )=0.000 E(NOE )=48.025 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-31268.942 grad(E)=1.417 E(BOND)=1000.514 E(ANGL)=395.915 | | E(DIHE)=3869.632 E(IMPR)=133.365 E(VDW )=2585.537 E(ELEC)=-39311.138 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=48.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-31274.749 grad(E)=1.075 E(BOND)=1001.309 E(ANGL)=394.658 | | E(DIHE)=3869.421 E(IMPR)=132.605 E(VDW )=2587.882 E(ELEC)=-39317.885 | | E(HARM)=0.000 E(CDIH)=9.220 E(NCS )=0.000 E(NOE )=48.041 | | E(COUP)=0.000 E(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 =-31274.938 grad(E)=1.272 E(BOND)=1001.744 E(ANGL)=394.538 | | E(DIHE)=3869.386 E(IMPR)=133.036 E(VDW )=2588.419 E(ELEC)=-39319.336 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=48.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-31279.225 grad(E)=1.580 E(BOND)=1001.908 E(ANGL)=394.286 | | E(DIHE)=3869.405 E(IMPR)=133.493 E(VDW )=2590.993 E(ELEC)=-39326.674 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=48.058 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-31279.278 grad(E)=1.416 E(BOND)=1001.807 E(ANGL)=394.254 | | E(DIHE)=3869.400 E(IMPR)=133.123 E(VDW )=2590.725 E(ELEC)=-39325.941 | | E(HARM)=0.000 E(CDIH)=9.295 E(NCS )=0.000 E(NOE )=48.057 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-31284.622 grad(E)=0.969 E(BOND)=1001.230 E(ANGL)=394.557 | | E(DIHE)=3869.391 E(IMPR)=131.780 E(VDW )=2593.125 E(ELEC)=-39332.084 | | E(HARM)=0.000 E(CDIH)=9.327 E(NCS )=0.000 E(NOE )=48.050 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-31284.924 grad(E)=1.186 E(BOND)=1001.374 E(ANGL)=394.857 | | E(DIHE)=3869.400 E(IMPR)=132.093 E(VDW )=2593.884 E(ELEC)=-39333.925 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=48.050 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-31290.546 grad(E)=0.830 E(BOND)=998.720 E(ANGL)=394.341 | | E(DIHE)=3869.111 E(IMPR)=131.471 E(VDW )=2596.099 E(ELEC)=-39337.572 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=48.048 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0002 ----------------------- | Etotal =-31291.746 grad(E)=1.144 E(BOND)=997.783 E(ANGL)=394.584 | | E(DIHE)=3868.922 E(IMPR)=132.105 E(VDW )=2597.805 E(ELEC)=-39340.191 | | E(HARM)=0.000 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=48.052 | | 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= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-31293.427 grad(E)=2.257 E(BOND)=994.516 E(ANGL)=393.431 | | E(DIHE)=3868.819 E(IMPR)=135.810 E(VDW )=2602.017 E(ELEC)=-39345.422 | | E(HARM)=0.000 E(CDIH)=9.358 E(NCS )=0.000 E(NOE )=48.044 | | 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= 58 ------ stepsize= -0.0002 ----------------------- | Etotal =-31295.401 grad(E)=1.208 E(BOND)=995.385 E(ANGL)=393.602 | | E(DIHE)=3868.848 E(IMPR)=132.479 E(VDW )=2600.176 E(ELEC)=-39343.212 | | E(HARM)=0.000 E(CDIH)=9.276 E(NCS )=0.000 E(NOE )=48.044 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-31298.862 grad(E)=1.036 E(BOND)=994.024 E(ANGL)=392.832 | | E(DIHE)=3868.999 E(IMPR)=132.167 E(VDW )=2602.728 E(ELEC)=-39347.126 | | E(HARM)=0.000 E(CDIH)=9.495 E(NCS )=0.000 E(NOE )=48.018 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-31298.872 grad(E)=0.981 E(BOND)=994.050 E(ANGL)=392.843 | | E(DIHE)=3868.990 E(IMPR)=132.076 E(VDW )=2602.595 E(ELEC)=-39346.928 | | E(HARM)=0.000 E(CDIH)=9.482 E(NCS )=0.000 E(NOE )=48.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-31302.062 grad(E)=0.748 E(BOND)=994.084 E(ANGL)=392.350 | | E(DIHE)=3868.997 E(IMPR)=131.519 E(VDW )=2604.361 E(ELEC)=-39350.904 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=47.992 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-31302.635 grad(E)=1.054 E(BOND)=994.488 E(ANGL)=392.261 | | E(DIHE)=3869.015 E(IMPR)=131.953 E(VDW )=2605.529 E(ELEC)=-39353.446 | | E(HARM)=0.000 E(CDIH)=9.587 E(NCS )=0.000 E(NOE )=47.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-31305.969 grad(E)=1.339 E(BOND)=995.775 E(ANGL)=392.145 | | E(DIHE)=3868.823 E(IMPR)=132.180 E(VDW )=2608.758 E(ELEC)=-39361.143 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=47.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-31306.013 grad(E)=1.197 E(BOND)=995.563 E(ANGL)=392.106 | | E(DIHE)=3868.840 E(IMPR)=131.918 E(VDW )=2608.417 E(ELEC)=-39360.355 | | E(HARM)=0.000 E(CDIH)=9.516 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-31309.703 grad(E)=1.002 E(BOND)=996.687 E(ANGL)=391.787 | | E(DIHE)=3868.786 E(IMPR)=131.085 E(VDW )=2611.409 E(ELEC)=-39366.890 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=48.007 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-31309.735 grad(E)=1.097 E(BOND)=996.871 E(ANGL)=391.803 | | E(DIHE)=3868.783 E(IMPR)=131.210 E(VDW )=2611.723 E(ELEC)=-39367.555 | | E(HARM)=0.000 E(CDIH)=9.419 E(NCS )=0.000 E(NOE )=48.010 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-31312.943 grad(E)=1.058 E(BOND)=997.493 E(ANGL)=391.146 | | E(DIHE)=3868.750 E(IMPR)=130.839 E(VDW )=2614.535 E(ELEC)=-39373.158 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=48.042 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-31312.946 grad(E)=1.089 E(BOND)=997.531 E(ANGL)=391.139 | | E(DIHE)=3868.749 E(IMPR)=130.886 E(VDW )=2614.622 E(ELEC)=-39373.326 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=48.043 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-31316.106 grad(E)=0.889 E(BOND)=998.736 E(ANGL)=390.674 | | E(DIHE)=3868.567 E(IMPR)=130.340 E(VDW )=2617.599 E(ELEC)=-39379.565 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=48.086 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-31316.106 grad(E)=0.890 E(BOND)=998.738 E(ANGL)=390.674 | | E(DIHE)=3868.567 E(IMPR)=130.341 E(VDW )=2617.601 E(ELEC)=-39379.569 | | E(HARM)=0.000 E(CDIH)=9.457 E(NCS )=0.000 E(NOE )=48.086 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-31319.168 grad(E)=0.658 E(BOND)=999.608 E(ANGL)=390.413 | | E(DIHE)=3868.375 E(IMPR)=129.864 E(VDW )=2619.781 E(ELEC)=-39384.761 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=48.125 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-31319.928 grad(E)=0.946 E(BOND)=1000.895 E(ANGL)=390.537 | | E(DIHE)=3868.234 E(IMPR)=130.147 E(VDW )=2621.593 E(ELEC)=-39388.928 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=48.159 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-31321.483 grad(E)=1.763 E(BOND)=1002.379 E(ANGL)=391.362 | | E(DIHE)=3867.566 E(IMPR)=132.180 E(VDW )=2625.879 E(ELEC)=-39398.576 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=48.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-31322.326 grad(E)=1.050 E(BOND)=1001.584 E(ANGL)=390.889 | | E(DIHE)=3867.806 E(IMPR)=130.461 E(VDW )=2624.250 E(ELEC)=-39394.988 | | E(HARM)=0.000 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=48.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-31325.077 grad(E)=0.757 E(BOND)=1001.480 E(ANGL)=391.155 | | E(DIHE)=3867.556 E(IMPR)=130.135 E(VDW )=2626.950 E(ELEC)=-39400.161 | | E(HARM)=0.000 E(CDIH)=9.491 E(NCS )=0.000 E(NOE )=48.317 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-31325.137 grad(E)=0.870 E(BOND)=1001.564 E(ANGL)=391.268 | | E(DIHE)=3867.516 E(IMPR)=130.301 E(VDW )=2627.426 E(ELEC)=-39401.048 | | E(HARM)=0.000 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=48.331 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-31327.595 grad(E)=0.734 E(BOND)=1000.470 E(ANGL)=390.813 | | E(DIHE)=3867.529 E(IMPR)=129.892 E(VDW )=2629.394 E(ELEC)=-39403.611 | | E(HARM)=0.000 E(CDIH)=9.547 E(NCS )=0.000 E(NOE )=48.372 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-31327.810 grad(E)=0.963 E(BOND)=1000.210 E(ANGL)=390.748 | | E(DIHE)=3867.540 E(IMPR)=130.161 E(VDW )=2630.194 E(ELEC)=-39404.621 | | E(HARM)=0.000 E(CDIH)=9.569 E(NCS )=0.000 E(NOE )=48.390 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-31329.935 grad(E)=1.091 E(BOND)=998.934 E(ANGL)=389.935 | | E(DIHE)=3867.541 E(IMPR)=130.495 E(VDW )=2633.026 E(ELEC)=-39407.813 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=48.409 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-31330.028 grad(E)=0.890 E(BOND)=999.067 E(ANGL)=390.018 | | E(DIHE)=3867.539 E(IMPR)=130.142 E(VDW )=2632.533 E(ELEC)=-39407.272 | | E(HARM)=0.000 E(CDIH)=9.540 E(NCS )=0.000 E(NOE )=48.405 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-31332.427 grad(E)=0.626 E(BOND)=998.440 E(ANGL)=389.547 | | E(DIHE)=3867.477 E(IMPR)=129.931 E(VDW )=2634.627 E(ELEC)=-39410.254 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=48.397 | | E(COUP)=0.000 E(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 =-31332.610 grad(E)=0.790 E(BOND)=998.398 E(ANGL)=389.486 | | E(DIHE)=3867.461 E(IMPR)=130.211 E(VDW )=2635.408 E(ELEC)=-39411.333 | | E(HARM)=0.000 E(CDIH)=9.365 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-31334.610 grad(E)=0.893 E(BOND)=998.295 E(ANGL)=389.767 | | E(DIHE)=3867.460 E(IMPR)=130.289 E(VDW )=2637.669 E(ELEC)=-39415.798 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=48.394 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-31334.610 grad(E)=0.881 E(BOND)=998.291 E(ANGL)=389.760 | | E(DIHE)=3867.460 E(IMPR)=130.272 E(VDW )=2637.639 E(ELEC)=-39415.740 | | E(HARM)=0.000 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=48.394 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-31336.759 grad(E)=0.699 E(BOND)=998.408 E(ANGL)=390.052 | | E(DIHE)=3867.431 E(IMPR)=130.037 E(VDW )=2639.984 E(ELEC)=-39420.447 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=48.382 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-31336.771 grad(E)=0.752 E(BOND)=998.454 E(ANGL)=390.101 | | E(DIHE)=3867.430 E(IMPR)=130.110 E(VDW )=2640.176 E(ELEC)=-39420.823 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=48.381 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-31338.966 grad(E)=0.575 E(BOND)=998.234 E(ANGL)=389.520 | | E(DIHE)=3867.280 E(IMPR)=129.974 E(VDW )=2642.229 E(ELEC)=-39424.008 | | E(HARM)=0.000 E(CDIH)=9.472 E(NCS )=0.000 E(NOE )=48.334 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-31339.384 grad(E)=0.813 E(BOND)=998.416 E(ANGL)=389.342 | | E(DIHE)=3867.192 E(IMPR)=130.310 E(VDW )=2643.626 E(ELEC)=-39426.116 | | E(HARM)=0.000 E(CDIH)=9.542 E(NCS )=0.000 E(NOE )=48.306 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-31340.618 grad(E)=1.412 E(BOND)=999.297 E(ANGL)=388.935 | | E(DIHE)=3866.788 E(IMPR)=131.365 E(VDW )=2647.279 E(ELEC)=-39431.983 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=48.247 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-31341.094 grad(E)=0.881 E(BOND)=998.847 E(ANGL)=388.972 | | E(DIHE)=3866.923 E(IMPR)=130.381 E(VDW )=2645.998 E(ELEC)=-39429.962 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=48.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-31343.150 grad(E)=0.613 E(BOND)=999.802 E(ANGL)=388.709 | | E(DIHE)=3866.814 E(IMPR)=130.118 E(VDW )=2648.413 E(ELEC)=-39434.624 | | E(HARM)=0.000 E(CDIH)=9.380 E(NCS )=0.000 E(NOE )=48.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-31343.237 grad(E)=0.735 E(BOND)=1000.157 E(ANGL)=388.712 | | E(DIHE)=3866.792 E(IMPR)=130.274 E(VDW )=2649.034 E(ELEC)=-39435.798 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=48.231 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-31345.055 grad(E)=0.679 E(BOND)=1001.262 E(ANGL)=388.654 | | E(DIHE)=3866.957 E(IMPR)=130.159 E(VDW )=2651.153 E(ELEC)=-39440.805 | | E(HARM)=0.000 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=48.213 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-31345.153 grad(E)=0.850 E(BOND)=1001.686 E(ANGL)=388.704 | | E(DIHE)=3867.010 E(IMPR)=130.366 E(VDW )=2651.780 E(ELEC)=-39442.260 | | E(HARM)=0.000 E(CDIH)=9.353 E(NCS )=0.000 E(NOE )=48.209 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-31346.612 grad(E)=0.964 E(BOND)=1003.214 E(ANGL)=388.788 | | E(DIHE)=3867.079 E(IMPR)=130.393 E(VDW )=2654.566 E(ELEC)=-39448.249 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=48.204 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-31346.699 grad(E)=0.761 E(BOND)=1002.851 E(ANGL)=388.730 | | E(DIHE)=3867.064 E(IMPR)=130.145 E(VDW )=2654.023 E(ELEC)=-39447.099 | | E(HARM)=0.000 E(CDIH)=9.381 E(NCS )=0.000 E(NOE )=48.204 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-31348.413 grad(E)=0.538 E(BOND)=1003.132 E(ANGL)=388.429 | | E(DIHE)=3866.853 E(IMPR)=129.881 E(VDW )=2655.842 E(ELEC)=-39450.122 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=48.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-31348.706 grad(E)=0.732 E(BOND)=1003.512 E(ANGL)=388.370 | | E(DIHE)=3866.733 E(IMPR)=130.109 E(VDW )=2656.987 E(ELEC)=-39451.984 | | E(HARM)=0.000 E(CDIH)=9.332 E(NCS )=0.000 E(NOE )=48.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-31350.522 grad(E)=0.829 E(BOND)=1003.321 E(ANGL)=387.869 | | E(DIHE)=3866.633 E(IMPR)=130.164 E(VDW )=2659.668 E(ELEC)=-39455.673 | | E(HARM)=0.000 E(CDIH)=9.239 E(NCS )=0.000 E(NOE )=48.258 | | E(COUP)=0.000 E(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 =-31350.522 grad(E)=0.815 E(BOND)=1003.318 E(ANGL)=387.873 | | E(DIHE)=3866.634 E(IMPR)=130.145 E(VDW )=2659.621 E(ELEC)=-39455.610 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=48.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-31352.372 grad(E)=0.715 E(BOND)=1003.034 E(ANGL)=387.520 | | E(DIHE)=3866.949 E(IMPR)=129.668 E(VDW )=2662.289 E(ELEC)=-39459.317 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=48.238 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-31352.373 grad(E)=0.728 E(BOND)=1003.036 E(ANGL)=387.518 | | E(DIHE)=3866.955 E(IMPR)=129.679 E(VDW )=2662.340 E(ELEC)=-39459.386 | | E(HARM)=0.000 E(CDIH)=9.249 E(NCS )=0.000 E(NOE )=48.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-31354.143 grad(E)=0.661 E(BOND)=1002.741 E(ANGL)=387.653 | | E(DIHE)=3866.915 E(IMPR)=129.372 E(VDW )=2664.633 E(ELEC)=-39462.983 | | E(HARM)=0.000 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=48.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-31354.226 grad(E)=0.814 E(BOND)=1002.767 E(ANGL)=387.759 | | E(DIHE)=3866.908 E(IMPR)=129.483 E(VDW )=2665.258 E(ELEC)=-39463.945 | | E(HARM)=0.000 E(CDIH)=9.358 E(NCS )=0.000 E(NOE )=48.186 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-31355.235 grad(E)=1.051 E(BOND)=1002.514 E(ANGL)=388.420 | | E(DIHE)=3866.609 E(IMPR)=129.650 E(VDW )=2668.233 E(ELEC)=-39468.200 | | E(HARM)=0.000 E(CDIH)=9.414 E(NCS )=0.000 E(NOE )=48.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-31355.500 grad(E)=0.674 E(BOND)=1002.501 E(ANGL)=388.152 | | E(DIHE)=3866.699 E(IMPR)=129.190 E(VDW )=2667.291 E(ELEC)=-39466.871 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=48.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-31356.840 grad(E)=0.464 E(BOND)=1001.878 E(ANGL)=388.267 | | E(DIHE)=3866.507 E(IMPR)=128.946 E(VDW )=2668.571 E(ELEC)=-39468.443 | | E(HARM)=0.000 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=48.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-31357.419 grad(E)=0.616 E(BOND)=1001.492 E(ANGL)=388.649 | | E(DIHE)=3866.284 E(IMPR)=129.006 E(VDW )=2670.159 E(ELEC)=-39470.349 | | E(HARM)=0.000 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=48.061 | | E(COUP)=0.000 E(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 =-31358.951 grad(E)=0.804 E(BOND)=1000.739 E(ANGL)=388.306 | | E(DIHE)=3866.121 E(IMPR)=129.557 E(VDW )=2672.608 E(ELEC)=-39473.506 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=47.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-31358.955 grad(E)=0.767 E(BOND)=1000.756 E(ANGL)=388.310 | | E(DIHE)=3866.128 E(IMPR)=129.492 E(VDW )=2672.496 E(ELEC)=-39473.365 | | E(HARM)=0.000 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=47.949 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-31360.317 grad(E)=0.776 E(BOND)=1000.829 E(ANGL)=388.212 | | E(DIHE)=3866.040 E(IMPR)=129.721 E(VDW )=2674.915 E(ELEC)=-39477.245 | | E(HARM)=0.000 E(CDIH)=9.366 E(NCS )=0.000 E(NOE )=47.845 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-31360.334 grad(E)=0.692 E(BOND)=1000.789 E(ANGL)=388.202 | | E(DIHE)=3866.048 E(IMPR)=129.601 E(VDW )=2674.666 E(ELEC)=-39476.852 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=47.855 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-31361.825 grad(E)=0.503 E(BOND)=1001.305 E(ANGL)=388.446 | | E(DIHE)=3865.991 E(IMPR)=129.335 E(VDW )=2676.503 E(ELEC)=-39480.584 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=47.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-31362.014 grad(E)=0.669 E(BOND)=1001.707 E(ANGL)=388.661 | | E(DIHE)=3865.969 E(IMPR)=129.497 E(VDW )=2677.444 E(ELEC)=-39482.461 | | E(HARM)=0.000 E(CDIH)=9.394 E(NCS )=0.000 E(NOE )=47.775 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-31363.461 grad(E)=0.848 E(BOND)=1002.813 E(ANGL)=389.078 | | E(DIHE)=3865.779 E(IMPR)=129.557 E(VDW )=2680.121 E(ELEC)=-39487.871 | | E(HARM)=0.000 E(CDIH)=9.358 E(NCS )=0.000 E(NOE )=47.705 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-31363.471 grad(E)=0.783 E(BOND)=1002.704 E(ANGL)=389.029 | | E(DIHE)=3865.792 E(IMPR)=129.484 E(VDW )=2679.918 E(ELEC)=-39487.467 | | E(HARM)=0.000 E(CDIH)=9.359 E(NCS )=0.000 E(NOE )=47.710 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-31364.784 grad(E)=0.730 E(BOND)=1003.612 E(ANGL)=389.092 | | E(DIHE)=3865.638 E(IMPR)=129.305 E(VDW )=2682.467 E(ELEC)=-39491.884 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=47.654 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-31364.797 grad(E)=0.661 E(BOND)=1003.508 E(ANGL)=389.070 | | E(DIHE)=3865.651 E(IMPR)=129.236 E(VDW )=2682.237 E(ELEC)=-39491.491 | | E(HARM)=0.000 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=47.658 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-31366.107 grad(E)=0.492 E(BOND)=1003.655 E(ANGL)=388.653 | | E(DIHE)=3865.617 E(IMPR)=128.869 E(VDW )=2683.883 E(ELEC)=-39493.780 | | E(HARM)=0.000 E(CDIH)=9.361 E(NCS )=0.000 E(NOE )=47.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-31366.345 grad(E)=0.685 E(BOND)=1003.929 E(ANGL)=388.498 | | E(DIHE)=3865.600 E(IMPR)=128.907 E(VDW )=2684.959 E(ELEC)=-39495.250 | | E(HARM)=0.000 E(CDIH)=9.393 E(NCS )=0.000 E(NOE )=47.621 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-31367.451 grad(E)=0.873 E(BOND)=1004.482 E(ANGL)=388.110 | | E(DIHE)=3865.541 E(IMPR)=129.010 E(VDW )=2687.657 E(ELEC)=-39499.289 | | E(HARM)=0.000 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=47.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-31367.549 grad(E)=0.662 E(BOND)=1004.296 E(ANGL)=388.160 | | E(DIHE)=3865.553 E(IMPR)=128.756 E(VDW )=2687.053 E(ELEC)=-39498.396 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=47.608 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-31369.057 grad(E)=0.481 E(BOND)=1004.701 E(ANGL)=388.085 | | E(DIHE)=3865.360 E(IMPR)=128.675 E(VDW )=2689.010 E(ELEC)=-39501.896 | | E(HARM)=0.000 E(CDIH)=9.395 E(NCS )=0.000 E(NOE )=47.613 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-31369.262 grad(E)=0.644 E(BOND)=1005.107 E(ANGL)=388.168 | | E(DIHE)=3865.263 E(IMPR)=128.862 E(VDW )=2690.060 E(ELEC)=-39503.736 | | E(HARM)=0.000 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=47.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-31370.313 grad(E)=1.008 E(BOND)=1005.646 E(ANGL)=388.270 | | E(DIHE)=3864.839 E(IMPR)=129.706 E(VDW )=2692.739 E(ELEC)=-39508.537 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=47.638 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-31370.457 grad(E)=0.731 E(BOND)=1005.429 E(ANGL)=388.189 | | E(DIHE)=3864.946 E(IMPR)=129.224 E(VDW )=2692.041 E(ELEC)=-39507.304 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=47.632 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-31371.853 grad(E)=0.506 E(BOND)=1005.290 E(ANGL)=387.955 | | E(DIHE)=3864.909 E(IMPR)=129.012 E(VDW )=2693.985 E(ELEC)=-39510.092 | | E(HARM)=0.000 E(CDIH)=9.448 E(NCS )=0.000 E(NOE )=47.639 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-31371.893 grad(E)=0.591 E(BOND)=1005.327 E(ANGL)=387.953 | | E(DIHE)=3864.903 E(IMPR)=129.084 E(VDW )=2694.383 E(ELEC)=-39510.652 | | E(HARM)=0.000 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=47.641 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-31373.105 grad(E)=0.478 E(BOND)=1004.325 E(ANGL)=387.612 | | E(DIHE)=3864.973 E(IMPR)=128.860 E(VDW )=2695.852 E(ELEC)=-39511.880 | | E(HARM)=0.000 E(CDIH)=9.515 E(NCS )=0.000 E(NOE )=47.638 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-31373.239 grad(E)=0.640 E(BOND)=1003.982 E(ANGL)=387.532 | | E(DIHE)=3865.009 E(IMPR)=128.958 E(VDW )=2696.539 E(ELEC)=-39512.441 | | E(HARM)=0.000 E(CDIH)=9.546 E(NCS )=0.000 E(NOE )=47.638 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-31373.954 grad(E)=0.983 E(BOND)=1002.898 E(ANGL)=387.460 | | E(DIHE)=3865.074 E(IMPR)=129.270 E(VDW )=2698.681 E(ELEC)=-39514.540 | | E(HARM)=0.000 E(CDIH)=9.577 E(NCS )=0.000 E(NOE )=47.627 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-31374.155 grad(E)=0.637 E(BOND)=1003.171 E(ANGL)=387.438 | | E(DIHE)=3865.051 E(IMPR)=128.875 E(VDW )=2697.992 E(ELEC)=-39513.874 | | E(HARM)=0.000 E(CDIH)=9.563 E(NCS )=0.000 E(NOE )=47.630 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-31375.347 grad(E)=0.446 E(BOND)=1002.792 E(ANGL)=387.583 | | E(DIHE)=3865.024 E(IMPR)=128.714 E(VDW )=2699.427 E(ELEC)=-39516.036 | | E(HARM)=0.000 E(CDIH)=9.530 E(NCS )=0.000 E(NOE )=47.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-31375.490 grad(E)=0.583 E(BOND)=1002.724 E(ANGL)=387.732 | | E(DIHE)=3865.014 E(IMPR)=128.854 E(VDW )=2700.133 E(ELEC)=-39517.079 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=47.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-31376.691 grad(E)=0.602 E(BOND)=1003.020 E(ANGL)=388.017 | | E(DIHE)=3864.904 E(IMPR)=128.923 E(VDW )=2702.012 E(ELEC)=-39520.691 | | E(HARM)=0.000 E(CDIH)=9.533 E(NCS )=0.000 E(NOE )=47.590 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-31376.697 grad(E)=0.646 E(BOND)=1003.063 E(ANGL)=388.052 | | E(DIHE)=3864.897 E(IMPR)=128.975 E(VDW )=2702.158 E(ELEC)=-39520.966 | | E(HARM)=0.000 E(CDIH)=9.536 E(NCS )=0.000 E(NOE )=47.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-31377.858 grad(E)=0.606 E(BOND)=1003.552 E(ANGL)=388.212 | | E(DIHE)=3864.825 E(IMPR)=129.043 E(VDW )=2704.176 E(ELEC)=-39524.785 | | E(HARM)=0.000 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=47.567 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-31377.860 grad(E)=0.583 E(BOND)=1003.523 E(ANGL)=388.200 | | E(DIHE)=3864.827 E(IMPR)=129.013 E(VDW )=2704.100 E(ELEC)=-39524.642 | | E(HARM)=0.000 E(CDIH)=9.551 E(NCS )=0.000 E(NOE )=47.568 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-31379.112 grad(E)=0.427 E(BOND)=1003.536 E(ANGL)=387.991 | | E(DIHE)=3864.709 E(IMPR)=128.943 E(VDW )=2705.520 E(ELEC)=-39526.852 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=47.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-31379.257 grad(E)=0.563 E(BOND)=1003.682 E(ANGL)=387.981 | | E(DIHE)=3864.658 E(IMPR)=129.095 E(VDW )=2706.206 E(ELEC)=-39527.897 | | E(HARM)=0.000 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=47.557 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-31380.108 grad(E)=0.902 E(BOND)=1004.289 E(ANGL)=387.545 | | E(DIHE)=3864.529 E(IMPR)=129.615 E(VDW )=2708.000 E(ELEC)=-39530.974 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=47.534 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-31380.226 grad(E)=0.654 E(BOND)=1004.061 E(ANGL)=387.614 | | E(DIHE)=3864.560 E(IMPR)=129.274 E(VDW )=2707.531 E(ELEC)=-39530.183 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=47.539 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-31381.208 grad(E)=0.521 E(BOND)=1004.897 E(ANGL)=387.455 | | E(DIHE)=3864.480 E(IMPR)=129.202 E(VDW )=2708.778 E(ELEC)=-39532.900 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=47.512 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-31381.208 grad(E)=0.528 E(BOND)=1004.912 E(ANGL)=387.454 | | E(DIHE)=3864.479 E(IMPR)=129.208 E(VDW )=2708.796 E(ELEC)=-39532.938 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=47.512 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-31382.113 grad(E)=0.424 E(BOND)=1005.393 E(ANGL)=387.583 | | E(DIHE)=3864.381 E(IMPR)=129.098 E(VDW )=2709.559 E(ELEC)=-39535.036 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=47.485 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-31382.303 grad(E)=0.619 E(BOND)=1005.859 E(ANGL)=387.756 | | E(DIHE)=3864.315 E(IMPR)=129.241 E(VDW )=2710.111 E(ELEC)=-39536.526 | | E(HARM)=0.000 E(CDIH)=9.475 E(NCS )=0.000 E(NOE )=47.466 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-31383.028 grad(E)=0.775 E(BOND)=1006.491 E(ANGL)=388.031 | | E(DIHE)=3864.299 E(IMPR)=129.244 E(VDW )=2711.404 E(ELEC)=-39539.455 | | E(HARM)=0.000 E(CDIH)=9.558 E(NCS )=0.000 E(NOE )=47.399 | | E(COUP)=0.000 E(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 =-31383.121 grad(E)=0.558 E(BOND)=1006.283 E(ANGL)=387.929 | | E(DIHE)=3864.302 E(IMPR)=129.059 E(VDW )=2711.074 E(ELEC)=-39538.719 | | E(HARM)=0.000 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=47.416 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-31384.033 grad(E)=0.399 E(BOND)=1006.110 E(ANGL)=387.764 | | E(DIHE)=3864.419 E(IMPR)=128.846 E(VDW )=2711.798 E(ELEC)=-39539.826 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=47.359 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-31384.206 grad(E)=0.546 E(BOND)=1006.117 E(ANGL)=387.730 | | E(DIHE)=3864.501 E(IMPR)=128.911 E(VDW )=2712.288 E(ELEC)=-39540.555 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=47.322 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-31385.117 grad(E)=0.651 E(BOND)=1005.648 E(ANGL)=387.254 | | E(DIHE)=3864.635 E(IMPR)=128.931 E(VDW )=2713.521 E(ELEC)=-39541.787 | | E(HARM)=0.000 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=47.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-31385.133 grad(E)=0.571 E(BOND)=1005.677 E(ANGL)=387.293 | | E(DIHE)=3864.619 E(IMPR)=128.855 E(VDW )=2713.374 E(ELEC)=-39541.644 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=47.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-31386.032 grad(E)=0.554 E(BOND)=1005.211 E(ANGL)=387.052 | | E(DIHE)=3864.568 E(IMPR)=128.932 E(VDW )=2714.445 E(ELEC)=-39542.876 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=47.163 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-31386.033 grad(E)=0.537 E(BOND)=1005.218 E(ANGL)=387.055 | | E(DIHE)=3864.570 E(IMPR)=128.913 E(VDW )=2714.412 E(ELEC)=-39542.839 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=47.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-31386.891 grad(E)=0.503 E(BOND)=1004.827 E(ANGL)=387.341 | | E(DIHE)=3864.554 E(IMPR)=128.839 E(VDW )=2715.290 E(ELEC)=-39544.324 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=47.121 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-31386.900 grad(E)=0.554 E(BOND)=1004.805 E(ANGL)=387.385 | | E(DIHE)=3864.553 E(IMPR)=128.877 E(VDW )=2715.387 E(ELEC)=-39544.484 | | E(HARM)=0.000 E(CDIH)=9.462 E(NCS )=0.000 E(NOE )=47.116 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-31387.597 grad(E)=0.643 E(BOND)=1004.443 E(ANGL)=387.619 | | E(DIHE)=3864.617 E(IMPR)=128.967 E(VDW )=2716.444 E(ELEC)=-39546.156 | | E(HARM)=0.000 E(CDIH)=9.400 E(NCS )=0.000 E(NOE )=47.068 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-31387.625 grad(E)=0.530 E(BOND)=1004.477 E(ANGL)=387.564 | | E(DIHE)=3864.605 E(IMPR)=128.858 E(VDW )=2716.270 E(ELEC)=-39545.884 | | E(HARM)=0.000 E(CDIH)=9.409 E(NCS )=0.000 E(NOE )=47.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-31388.497 grad(E)=0.365 E(BOND)=1004.258 E(ANGL)=387.365 | | E(DIHE)=3864.457 E(IMPR)=128.921 E(VDW )=2717.117 E(ELEC)=-39547.024 | | E(HARM)=0.000 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=47.042 | | E(COUP)=0.000 E(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 =-31388.614 grad(E)=0.477 E(BOND)=1004.249 E(ANGL)=387.325 | | E(DIHE)=3864.383 E(IMPR)=129.098 E(VDW )=2717.566 E(ELEC)=-39547.615 | | E(HARM)=0.000 E(CDIH)=9.356 E(NCS )=0.000 E(NOE )=47.025 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-31389.413 grad(E)=0.595 E(BOND)=1004.344 E(ANGL)=386.803 | | E(DIHE)=3864.250 E(IMPR)=129.303 E(VDW )=2718.541 E(ELEC)=-39549.075 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=47.008 | | E(COUP)=0.000 E(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 =-31389.413 grad(E)=0.589 E(BOND)=1004.341 E(ANGL)=386.807 | | E(DIHE)=3864.251 E(IMPR)=129.296 E(VDW )=2718.531 E(ELEC)=-39549.061 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=47.008 | | E(COUP)=0.000 E(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 =-31390.196 grad(E)=0.472 E(BOND)=1004.809 E(ANGL)=386.544 | | E(DIHE)=3864.317 E(IMPR)=129.079 E(VDW )=2719.445 E(ELEC)=-39550.865 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=47.006 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-31390.196 grad(E)=0.461 E(BOND)=1004.795 E(ANGL)=386.547 | | E(DIHE)=3864.315 E(IMPR)=129.074 E(VDW )=2719.425 E(ELEC)=-39550.827 | | E(HARM)=0.000 E(CDIH)=9.468 E(NCS )=0.000 E(NOE )=47.006 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-31390.926 grad(E)=0.330 E(BOND)=1005.119 E(ANGL)=386.683 | | E(DIHE)=3864.357 E(IMPR)=128.926 E(VDW )=2719.978 E(ELEC)=-39552.388 | | E(HARM)=0.000 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=47.013 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-31391.215 grad(E)=0.465 E(BOND)=1005.683 E(ANGL)=386.964 | | E(DIHE)=3864.411 E(IMPR)=128.932 E(VDW )=2720.621 E(ELEC)=-39554.161 | | E(HARM)=0.000 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=47.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-31391.722 grad(E)=0.871 E(BOND)=1006.599 E(ANGL)=387.216 | | E(DIHE)=3864.395 E(IMPR)=129.188 E(VDW )=2721.727 E(ELEC)=-39557.199 | | E(HARM)=0.000 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=47.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-31391.893 grad(E)=0.560 E(BOND)=1006.223 E(ANGL)=387.091 | | E(DIHE)=3864.398 E(IMPR)=128.884 E(VDW )=2721.352 E(ELEC)=-39556.185 | | E(HARM)=0.000 E(CDIH)=9.285 E(NCS )=0.000 E(NOE )=47.059 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-31392.607 grad(E)=0.453 E(BOND)=1006.591 E(ANGL)=386.989 | | E(DIHE)=3864.453 E(IMPR)=128.655 E(VDW )=2722.013 E(ELEC)=-39557.738 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=47.119 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-31392.609 grad(E)=0.477 E(BOND)=1006.620 E(ANGL)=386.989 | | E(DIHE)=3864.456 E(IMPR)=128.664 E(VDW )=2722.050 E(ELEC)=-39557.824 | | E(HARM)=0.000 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=47.123 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-31393.273 grad(E)=0.386 E(BOND)=1006.504 E(ANGL)=386.707 | | E(DIHE)=3864.564 E(IMPR)=128.542 E(VDW )=2722.531 E(ELEC)=-39558.642 | | E(HARM)=0.000 E(CDIH)=9.325 E(NCS )=0.000 E(NOE )=47.195 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-31393.333 grad(E)=0.505 E(BOND)=1006.506 E(ANGL)=386.622 | | E(DIHE)=3864.610 E(IMPR)=128.616 E(VDW )=2722.729 E(ELEC)=-39558.971 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=47.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-31394.035 grad(E)=0.480 E(BOND)=1006.356 E(ANGL)=386.378 | | E(DIHE)=3864.670 E(IMPR)=128.774 E(VDW )=2723.402 E(ELEC)=-39560.271 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=47.345 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-31394.036 grad(E)=0.466 E(BOND)=1006.355 E(ANGL)=386.382 | | E(DIHE)=3864.668 E(IMPR)=128.758 E(VDW )=2723.382 E(ELEC)=-39560.234 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=47.341 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-31394.764 grad(E)=0.375 E(BOND)=1006.432 E(ANGL)=386.413 | | E(DIHE)=3864.538 E(IMPR)=128.816 E(VDW )=2723.940 E(ELEC)=-39561.634 | | E(HARM)=0.000 E(CDIH)=9.301 E(NCS )=0.000 E(NOE )=47.430 | | E(COUP)=0.000 E(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 =-31394.799 grad(E)=0.460 E(BOND)=1006.497 E(ANGL)=386.448 | | E(DIHE)=3864.504 E(IMPR)=128.917 E(VDW )=2724.096 E(ELEC)=-39562.016 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=47.455 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-31395.365 grad(E)=0.644 E(BOND)=1006.636 E(ANGL)=386.628 | | E(DIHE)=3864.357 E(IMPR)=129.121 E(VDW )=2724.746 E(ELEC)=-39563.702 | | E(HARM)=0.000 E(CDIH)=9.322 E(NCS )=0.000 E(NOE )=47.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-31395.398 grad(E)=0.515 E(BOND)=1006.580 E(ANGL)=386.576 | | E(DIHE)=3864.384 E(IMPR)=128.994 E(VDW )=2724.620 E(ELEC)=-39563.382 | | E(HARM)=0.000 E(CDIH)=9.316 E(NCS )=0.000 E(NOE )=47.514 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-31396.060 grad(E)=0.387 E(BOND)=1006.412 E(ANGL)=386.722 | | E(DIHE)=3864.375 E(IMPR)=128.771 E(VDW )=2725.109 E(ELEC)=-39564.323 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=47.555 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-31396.067 grad(E)=0.427 E(BOND)=1006.409 E(ANGL)=386.749 | | E(DIHE)=3864.374 E(IMPR)=128.785 E(VDW )=2725.167 E(ELEC)=-39564.431 | | E(HARM)=0.000 E(CDIH)=9.321 E(NCS )=0.000 E(NOE )=47.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-31396.677 grad(E)=0.343 E(BOND)=1005.809 E(ANGL)=386.691 | | E(DIHE)=3864.329 E(IMPR)=128.623 E(VDW )=2725.487 E(ELEC)=-39564.466 | | E(HARM)=0.000 E(CDIH)=9.268 E(NCS )=0.000 E(NOE )=47.582 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-31396.761 grad(E)=0.470 E(BOND)=1005.560 E(ANGL)=386.706 | | E(DIHE)=3864.306 E(IMPR)=128.645 E(VDW )=2725.662 E(ELEC)=-39564.481 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=47.594 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-31397.199 grad(E)=0.662 E(BOND)=1005.084 E(ANGL)=386.534 | | E(DIHE)=3864.260 E(IMPR)=128.676 E(VDW )=2726.112 E(ELEC)=-39564.711 | | E(HARM)=0.000 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=47.601 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-31397.268 grad(E)=0.465 E(BOND)=1005.179 E(ANGL)=386.558 | | E(DIHE)=3864.272 E(IMPR)=128.542 E(VDW )=2725.988 E(ELEC)=-39564.651 | | E(HARM)=0.000 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=47.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-31397.903 grad(E)=0.321 E(BOND)=1005.277 E(ANGL)=386.453 | | E(DIHE)=3864.244 E(IMPR)=128.430 E(VDW )=2726.234 E(ELEC)=-39565.413 | | E(HARM)=0.000 E(CDIH)=9.284 E(NCS )=0.000 E(NOE )=47.586 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-31397.984 grad(E)=0.413 E(BOND)=1005.399 E(ANGL)=386.448 | | E(DIHE)=3864.232 E(IMPR)=128.480 E(VDW )=2726.364 E(ELEC)=-39565.796 | | E(HARM)=0.000 E(CDIH)=9.309 E(NCS )=0.000 E(NOE )=47.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-31398.619 grad(E)=0.403 E(BOND)=1005.963 E(ANGL)=386.290 | | E(DIHE)=3864.245 E(IMPR)=128.645 E(VDW )=2726.667 E(ELEC)=-39567.310 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=47.553 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-31398.625 grad(E)=0.445 E(BOND)=1006.041 E(ANGL)=386.282 | | E(DIHE)=3864.247 E(IMPR)=128.697 E(VDW )=2726.702 E(ELEC)=-39567.476 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=47.550 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-31399.122 grad(E)=0.528 E(BOND)=1006.386 E(ANGL)=386.158 | | E(DIHE)=3864.310 E(IMPR)=128.963 E(VDW )=2726.985 E(ELEC)=-39568.707 | | E(HARM)=0.000 E(CDIH)=9.280 E(NCS )=0.000 E(NOE )=47.504 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-31399.148 grad(E)=0.424 E(BOND)=1006.296 E(ANGL)=386.165 | | E(DIHE)=3864.298 E(IMPR)=128.842 E(VDW )=2726.931 E(ELEC)=-39568.481 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=47.512 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-31399.705 grad(E)=0.342 E(BOND)=1006.081 E(ANGL)=386.094 | | E(DIHE)=3864.321 E(IMPR)=128.728 E(VDW )=2727.085 E(ELEC)=-39568.719 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=47.465 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-31399.728 grad(E)=0.410 E(BOND)=1006.058 E(ANGL)=386.096 | | E(DIHE)=3864.328 E(IMPR)=128.760 E(VDW )=2727.124 E(ELEC)=-39568.776 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=47.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-31400.243 grad(E)=0.488 E(BOND)=1005.843 E(ANGL)=386.016 | | E(DIHE)=3864.374 E(IMPR)=128.708 E(VDW )=2727.159 E(ELEC)=-39568.972 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=47.383 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-31400.245 grad(E)=0.458 E(BOND)=1005.849 E(ANGL)=386.016 | | E(DIHE)=3864.371 E(IMPR)=128.691 E(VDW )=2727.156 E(ELEC)=-39568.961 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=47.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1165698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-31400.799 grad(E)=0.365 E(BOND)=1006.000 E(ANGL)=386.008 | | E(DIHE)=3864.315 E(IMPR)=128.674 E(VDW )=2727.098 E(ELEC)=-39569.506 | | E(HARM)=0.000 E(CDIH)=9.293 E(NCS )=0.000 E(NOE )=47.318 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-31400.802 grad(E)=0.392 E(BOND)=1006.022 E(ANGL)=386.014 | | E(DIHE)=3864.311 E(IMPR)=128.696 E(VDW )=2727.095 E(ELEC)=-39569.549 | | E(HARM)=0.000 E(CDIH)=9.297 E(NCS )=0.000 E(NOE )=47.313 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-31401.314 grad(E)=0.340 E(BOND)=1006.319 E(ANGL)=386.098 | | E(DIHE)=3864.233 E(IMPR)=128.702 E(VDW )=2727.005 E(ELEC)=-39570.223 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=47.265 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-31401.358 grad(E)=0.444 E(BOND)=1006.480 E(ANGL)=386.161 | | E(DIHE)=3864.204 E(IMPR)=128.777 E(VDW )=2726.973 E(ELEC)=-39570.486 | | E(HARM)=0.000 E(CDIH)=9.287 E(NCS )=0.000 E(NOE )=47.247 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-31401.699 grad(E)=0.576 E(BOND)=1006.668 E(ANGL)=386.237 | | E(DIHE)=3864.201 E(IMPR)=128.850 E(VDW )=2726.846 E(ELEC)=-39570.939 | | E(HARM)=0.000 E(CDIH)=9.271 E(NCS )=0.000 E(NOE )=47.167 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-31401.759 grad(E)=0.395 E(BOND)=1006.589 E(ANGL)=386.198 | | E(DIHE)=3864.201 E(IMPR)=128.722 E(VDW )=2726.880 E(ELEC)=-39570.814 | | E(HARM)=0.000 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=47.189 | | 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 | ------------------------------------------------------------------------------- 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. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.467 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.317 E(NOE)= 5.033 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.346 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.316 E(NOE)= 5.000 NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 2 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 2.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.467 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.317 E(NOE)= 5.033 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.346 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.316 E(NOE)= 5.000 ========== spectrum 1 restraint 1956 ========== set-i-atoms 152 GLU HN set-j-atoms 152 GLU HG1 152 GLU HG2 R= 3.609 NOE= 0.00 (- 0.00/+ 3.37) Delta= -0.239 E(NOE)= 2.852 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 3 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 3 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.515 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.135 E(NOE)= 0.905 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.041 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.141 E(NOE)= 1.001 ========== 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 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.286 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.136 E(NOE)= 0.923 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.821 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.121 E(NOE)= 0.728 ========== spectrum 1 restraint 344 ========== set-i-atoms 103 VAL HB set-j-atoms 110 LYS HA R= 4.706 NOE= 0.00 (- 0.00/+ 4.60) Delta= -0.106 E(NOE)= 0.561 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.467 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.317 E(NOE)= 5.033 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.236 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.156 E(NOE)= 1.222 ========== spectrum 1 restraint 564 ========== set-i-atoms 111 MET HE1 111 MET HE2 111 MET HE3 set-j-atoms 112 ALA HN R= 4.160 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.130 E(NOE)= 0.841 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.954 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.164 E(NOE)= 1.350 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.529 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.159 E(NOE)= 1.258 ========== spectrum 1 restraint 985 ========== set-i-atoms 107 ASN HN set-j-atoms 107 ASN HD22 R= 5.397 NOE= 0.00 (- 0.00/+ 5.24) Delta= -0.157 E(NOE)= 1.240 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.043 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 1107 ========== set-i-atoms 95 TYR HD1 95 TYR HD2 set-j-atoms 119 ILE HD11 119 ILE HD12 119 ILE HD13 R= 4.761 NOE= 0.00 (- 0.00/+ 4.65) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 1224 ========== set-i-atoms 17 LEU HD11 17 LEU HD12 17 LEU HD13 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 81 SER HN R= 4.072 NOE= 0.00 (- 0.00/+ 3.94) Delta= -0.132 E(NOE)= 0.873 ========== 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= 4.174 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.184 E(NOE)= 1.698 ========== spectrum 1 restraint 1407 ========== set-i-atoms 43 VAL HG11 43 VAL HG12 43 VAL HG13 43 VAL HG21 43 VAL HG22 43 VAL HG23 set-j-atoms 44 SER HB1 44 SER HB2 R= 3.413 NOE= 0.00 (- 0.00/+ 3.31) Delta= -0.103 E(NOE)= 0.531 ========== spectrum 1 restraint 1581 ========== set-i-atoms 68 LYS HB1 68 LYS HB2 set-j-atoms 68 LYS HE1 68 LYS HE2 R= 3.346 NOE= 0.00 (- 0.00/+ 3.03) Delta= -0.316 E(NOE)= 5.000 ========== spectrum 1 restraint 1775 ========== set-i-atoms 104 ARG HE set-j-atoms 107 ASN HD21 107 ASN HD22 R= 5.382 NOE= 0.00 (- 0.00/+ 5.26) Delta= -0.122 E(NOE)= 0.749 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.271 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.131 E(NOE)= 0.862 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.563 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.163 E(NOE)= 1.331 ========== spectrum 1 restraint 1956 ========== set-i-atoms 152 GLU HN set-j-atoms 152 GLU HG1 152 GLU HG2 R= 3.609 NOE= 0.00 (- 0.00/+ 3.37) Delta= -0.239 E(NOE)= 2.852 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 22 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(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 $RMS_NOE set to 0.217831E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 0 RMS deviation= 0.897 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.897494 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 N | 17 CA ) 1.395 1.458 -0.063 0.980 250.000 ( 16 C | 17 N ) 1.270 1.329 -0.059 0.865 250.000 ( 17 C | 18 N ) 1.271 1.329 -0.058 0.834 250.000 ( 86 CG | 86 ND2 ) 1.277 1.328 -0.051 0.641 250.000 ( 109 C | 110 N ) 1.277 1.329 -0.052 0.682 250.000 ( 111 CA | 111 C ) 1.466 1.525 -0.059 0.877 250.000 ( 111 C | 112 N ) 1.262 1.329 -0.067 1.116 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190674E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 C ) 104.100 111.140 -7.039 3.774 250.000 ( 16 N | 16 CA | 16 C ) 104.602 111.140 -6.538 3.255 250.000 ( 17 CA | 17 CB | 17 HB1 ) 104.261 109.283 -5.022 0.384 50.000 ( 36 N | 36 CA | 36 HA ) 100.765 108.051 -7.286 0.808 50.000 ( 36 HA | 36 CA | 36 C ) 101.803 108.991 -7.188 0.787 50.000 ( 36 CB | 36 CA | 36 C ) 116.290 110.109 6.181 2.909 250.000 ( 36 HB2 | 36 CB | 36 CG ) 104.198 109.283 -5.085 0.394 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 113.542 120.002 -6.460 0.636 50.000 ( 55 CB | 55 CA | 55 C ) 115.848 110.109 5.738 2.508 250.000 ( 58 HH21| 58 NH2 | 58 HH22) 114.964 120.002 -5.038 0.387 50.000 ( 68 HB2 | 68 CB | 68 CG ) 98.664 108.724 -10.060 1.541 50.000 ( 68 CD | 68 CE | 68 HE1 ) 98.506 108.724 -10.217 1.590 50.000 ( 77 HN | 77 N | 77 CA ) 113.571 119.237 -5.666 0.489 50.000 ( 77 SD | 77 CE | 77 HE1 ) 104.179 109.470 -5.291 0.426 50.000 ( 97 HH11| 97 NH1 | 97 HH12) 112.071 120.002 -7.930 0.958 50.000 ( 97 HH21| 97 NH2 | 97 HH22) 114.720 120.002 -5.282 0.425 50.000 ( 104 HH21| 104 NH2 | 104 HH22) 114.756 120.002 -5.246 0.419 50.000 ( 107 CB | 107 CA | 107 C ) 116.089 110.109 5.979 2.723 250.000 ( 111 C | 112 N | 112 HN ) 114.091 119.249 -5.158 0.405 50.000 ( 140 CE | 140 NZ | 140 HZ1 ) 114.607 109.469 5.137 0.402 50.000 ( 142 CA | 142 CB | 142 HB1 ) 104.174 109.283 -5.109 0.398 50.000 ( 152 HN | 152 N | 152 CA ) 111.910 119.237 -7.327 0.818 50.000 ( 152 N | 152 CA | 152 CB ) 104.955 110.476 -5.522 2.322 250.000 ( 166 CB | 166 OG | 166 HG ) 103.986 109.497 -5.511 0.463 50.000 ( 170 HH21| 170 NH2 | 170 HH22) 114.932 120.002 -5.070 0.391 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.101 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10062 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (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 ) 171.293 180.000 8.707 2.309 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -166.616 180.000 -13.384 5.456 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 173.415 180.000 6.585 1.321 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 174.109 180.000 5.891 1.057 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 171.347 180.000 8.653 2.281 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.988 180.000 5.012 0.765 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -170.404 180.000 -9.596 2.805 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -173.921 180.000 -6.079 1.126 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -174.553 180.000 -5.447 0.904 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -174.145 180.000 -5.855 1.044 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 173.922 180.000 6.078 1.125 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -174.640 180.000 -5.360 0.875 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 173.804 180.000 6.196 1.170 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.426 180.000 -7.574 1.747 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -172.674 180.000 -7.326 1.635 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -172.787 180.000 -7.213 1.585 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 172.548 180.000 7.452 1.692 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -173.268 180.000 -6.732 1.380 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 172.123 180.000 7.877 1.890 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.805 180.000 -5.195 0.822 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 173.820 180.000 6.180 1.163 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 174.477 180.000 5.523 0.929 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -173.441 180.000 -6.559 1.310 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) -173.437 180.000 -6.563 1.312 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -167.372 180.000 -12.628 4.857 100.000 0 ( 107 CA | 107 C | 108 N | 108 CA ) 174.506 180.000 5.494 0.919 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -172.720 180.000 -7.280 1.614 100.000 0 ( 124 CA | 124 C | 125 N | 125 CA ) -173.720 180.000 -6.280 1.201 100.000 0 ( 131 CA | 131 C | 132 N | 132 CA ) 174.491 180.000 5.509 0.924 100.000 0 ( 133 CA | 133 C | 134 N | 134 CA ) 174.731 180.000 5.269 0.846 100.000 0 ( 139 CA | 139 C | 140 N | 140 CA ) -171.058 180.000 -8.942 2.436 100.000 0 ( 144 CA | 144 C | 145 N | 145 CA ) -174.984 180.000 -5.016 0.766 100.000 0 ( 147 CA | 147 C | 148 N | 148 CA ) 174.193 180.000 5.807 1.027 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) 171.155 180.000 8.845 2.383 100.000 0 ( 157 CA | 157 C | 158 N | 158 CA ) 172.098 180.000 7.902 1.902 100.000 0 ( 167 CA | 167 C | 168 N | 168 CA ) 174.585 180.000 5.415 0.893 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 36 RMS deviation= 1.490 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.48973 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 36.0000 (real) X-PLOR> X-PLOR> if ($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 false 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 true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) 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 8386 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 8386 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 282720 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6005.491 grad(E)=2.755 E(BOND)=92.566 E(ANGL)=311.922 | | E(DIHE)=772.840 E(IMPR)=128.722 E(VDW )=-748.302 E(ELEC)=-6619.703 | | E(HARM)=0.000 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=47.189 | | 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 | ------------------------------------------------------------------------------- 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 8386 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_8.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= 8386 current= 0 HEAP: maximum use= 3370785 current use= 822672 X-PLOR: total CPU time= 5029.8499 s X-PLOR: entry time at 11:31:42 4-Feb-06 X-PLOR: exit time at 12:55:34 4-Feb-06